Crystallography Open Database

Information card for entry 1551829

Preview

Coordinates	1551829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C124 H98 Cl4 F12 N10 O30 Zn2
Calculated formula	C124 H98 Cl4 F12 N10 O30 Zn2
SMILES	c12cc3cc4C[O]5Cc6ccc(cc6)COCCOCCOCc6ccc(cc6)C[O](C2)[Zn]25([n]5c(c6[n]2cc(C#Cc2ccc(C#Cc7cc8[n]9c(c7)C[O]7Cc%10ccc(cc%10)COCCOCCOCc%10ccc(cc%10)C[O](C8)[Zn]897([n]7c(c9[n]8cc(C#Cc8ccc(C#C3)cc8)cc9)ccc(c7)c3ccc(NC(=O)Nc7cc(C(F)(F)F)cc(c7)C(F)(F)F)cc3)[OH2])cc2)cc6)ccc(c5)c2ccc(NC(=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)cc2)([n]14)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Mechanically interlocked daisy-chain-like structures as multidimensional molecular muscles
Authors of publication	Jia-Cheng Chang; Shin-Han Tseng; Chien-Chen Lai; Yi-Hung Liu; Shie-Ming Peng; Sheng-Hsien Chiu
Journal of publication	Nature Chemistry
Year of publication	2017
Journal volume	9
Pages of publication	128 - 134
a	33.7737 ± 0.0007 Å
b	19.1957 ± 0.0005 Å
c	37.7788 ± 0.0007 Å
α	90°
β	101.142 ± 0.002°
γ	90°
Cell volume	24030.7 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1465
Residual factor for significantly intense reflections	0.0928
Weighted residual factors for significantly intense reflections	0.223
Weighted residual factors for all reflections included in the refinement	0.2593
Goodness-of-fit parameter for all reflections included in the refinement	1.137
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
277994 (current)	2022-09-20	cif/1: Fixing Z values and formulae --Esta linea y las que estan cidebajo seran ignoradas-- M 1/50/17/1501756.cif M 1/55/00/1550096.cif M 1/55/00/1550097.cif M 1/55/10/1551036.cif M 1/55/10/1551093.cif M 1/55/11/1551166.cif M 1/55/12/1551258.cif M 1/55/14/1551470.cif M 1/55/17/1551763.cif M 1/55/18/1551829.cif M 1/55/18/1551858.cif M 1/55/26/1552627.cif M 1/55/29/1552921.cif M 1/55/29/1552935.cif M 1/55/34/1553467.cif M 1/55/36/1553602.cif M 1/55/40/1554076.cif M 1/55/45/1554520.cif M 1/55/46/1554608.cif M 1/55/46/1554630.cif M 1/55/50/1555098.cif M 1/55/55/1555541.cif M 1/55/56/1555698.cif M 1/55/57/1555759.cif M 1/55/62/1556260.cif M 1/55/70/1557018.cif M 1/55/70/1557019.cif M 1/55/78/1557811.cif M 1/55/84/1558435.cif M 1/55/85/1558584.cif M 1/55/86/1558679.cif M 1/55/90/1559044.cif M 1/55/93/1559358.cif M 1/55/94/1559474.cif M 1/55/94/1559475.cif M 1/55/98/1559884.cif M 1/55/99/1559911.cif M 1/56/01/1560138.cif M 1/56/15/1561557.cif M 1/56/22/1562206.cif M 1/56/22/1562220.cif M 1/56/27/1562701.cif M 1/56/31/1563166.cif M 1/56/33/1563318.cif M 1/56/39/1563980.cif M 1/56/40/1564076.cif M 1/56/42/1564245.cif M 1/56/45/1564581.cif M 1/56/46/1564685.cif M 1/56/47/1564708.cif M 1/56/49/1564974.cif M 1/56/50/1565031.cif M 1/56/51/1565186.cif M 1/56/55/1565579.cif M 1/56/56/1565610.cif M 1/56/60/1566073.cif M 1/56/60/1566076.cif M 1/56/63/1566370.cif	1551829.cif
216450	2019-06-21	cif/ Adding structures of 1551829 via cif-deposit CGI script.	1551829.cif