Crystallography Open Database

Information card for entry 4509382

Preview

Coordinates	4509382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 N4 O4
Calculated formula	C22 H26 N4 O4
SMILES	c12ccccc1n(cn2)Cc1ccc(Cn2c3c(cccc3)nc2)cc1.O.O.O.O
Title of publication	Construction of Three-Dimensional Metal−Organic Frameworks with Helical Character through Coordinative and Supramolecular Interactions
Authors of publication	Chen, Jian-Qiao; Cai, Yue-Peng; Fang, Hua-Cai; Zhou, Zheng-Yuan; Zhan, Xu-Lin; Zhao, Gang; Zhang, Zhong
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	3
Pages of publication	1605
a	4.8087 ± 0.0017 Å
b	12.043 ± 0.004 Å
c	18.482 ± 0.006 Å
α	90°
β	91.16 ± 0.008°
γ	90°
Cell volume	1070.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1311
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.157
Weighted residual factors for all reflections included in the refinement	0.1878
Goodness-of-fit parameter for all reflections included in the refinement	0.894
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4509382.cif
97246	2014-01-29	cif/ Adding structures of 4509382 via cif-deposit CGI script.	4509382.cif