Crystallography Open Database

Information card for entry 7214922

Preview

Coordinates	7214922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H40 N25 O20
Calculated formula	C44 H42 N20 O33
SMILES	C1(=O)N2C3N4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C%11C%12N(C(=O)N%11CN%11C(=O)N(CN%13C(=O)N(CN1C35)C6C7%13)C8C9%11)CN1C3N(C(=O)N(C4)C3N(C1=O)C2)CN%12C%10=O.OC(=O)c1ccc(O)cc1.O.O.O.O.O.O.O.O.O.O.O=C(O)c1ccc(O)cc1.O.O.O.O.O.O.O
Title of publication	p-Hydroxybenzoic acid-assisted homochiral 1D-helical coordination polymers from calcium cations and cucurbit[5]uril
Authors of publication	Chen, Kai; Liang, Li-Li; Liu, Hao-Jing; Tao, Zhu; Xue, Sai-Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	23
Pages of publication	8049
a	15.8841 ± 0.0018 Å
b	12.4803 ± 0.0014 Å
c	14.1747 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2810 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1823
Weighted residual factors for all reflections included in the refinement	0.1874
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180480 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/49.	7214922.cif
110996	2014-04-20	cif/ Adding structures of 7214919, 7214920, 7214921, 7214922 via cif-deposit CGI script.	7214922.cif