Crystallography Open Database

Information card for entry 1551100

Preview

Coordinates	1551100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62.25 H80.37 N17.12 O13 P
Calculated formula	C65 H69.5 N17.5 O14 P
SMILES	P(=O)([O-])([O-])[O-].O=N(=O)c1ccc(NC(=O)Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)NCc2ccc(cc2)CNC(=O)Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)Nc2ccc(N(=O)=O)cc2)cc1.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.N#CC
Title of publication	Construction and interconversion of anion-coordination-based (‘aniono’) grids and double helicates modulated by counter-cations
Authors of publication	Fan, Xiaoxia; Zhang, Dan; Jiang, Shiyu; Wang, Heng; Lin, Lin-Ting; Zheng, Bo; Xu, Wen-Hua; Zhao, Yanxia; Hay, Benjamin P.; Chan, Yi-Tsu; Yang, Xiao-Juan; Li, Xiaopeng; Wu, Biao
Journal of publication	Chemical Science
Year of publication	2019
a	21.538 ± 0.0008 Å
b	15.2994 ± 0.0007 Å
c	51.669 ± 0.002 Å
α	90°
β	94.602 ± 0.001°
γ	90°
Cell volume	16971 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1222
Residual factor for significantly intense reflections	0.0916
Weighted residual factors for significantly intense reflections	0.2709
Weighted residual factors for all reflections included in the refinement	0.2966
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1551100.cif
215430	2019-05-23	cif/ Adding structures of 1551100, 1551101, 1551102 via cif-deposit CGI script.	1551100.cif