Crystallography Open Database

Information card for entry 1501626

Preview

Coordinates	1501626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H30 N12 S
Calculated formula	C36.6 H32.54 N12 S0.94
Title of publication	Designing Permeable Molecular Crystals That React with External Agents To Give Crystalline Products
Authors of publication	Philippe Brunet; Eric Demers; Thierry Maris; Gary D. Enright; James D. Wuest
Journal of publication	Angewandte Chemie International Edition
Year of publication	2003
Journal volume	42
Pages of publication	5303 - 5306
a	23.233 ± 0.016 Å
b	23.233 ± 0.016 Å
c	16.274 ± 0.017 Å
α	90°
β	90°
γ	90°
Cell volume	8784 ± 13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.2278
Residual factor for significantly intense reflections	0.1888
Weighted residual factors for significantly intense reflections	0.4321
Weighted residual factors for all reflections included in the refinement	0.4611
Goodness-of-fit parameter for all reflections included in the refinement	1.766
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1501626.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1501626.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501626.cif
27344	2011-10-02	../uploads/cif-deposit/cod/cif Adding structures of 1501624, 1501625, 1501626 via cif-deposit CGI script.	1501626.cif