Crystallography Open Database

Information card for entry 4103732

Preview

Coordinates	4103732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H108 N26 O8 S8
Calculated formula	C82 H108 N26 O8 S8
Title of publication	Engineering Hydrogen-Bonded Molecular Crystals Built from Derivatives of Hexaphenylbenzene and Related Compounds
Authors of publication	Kenneth E. Maly; Thierry Maris; James D. Wuest
Journal of publication	J. Am. Chem. Soc.
Year of publication	2007
Journal volume	129
Pages of publication	4306 - 4322
a	40.396 ± 0.0013 Å
b	20.6327 ± 0.0007 Å
c	12.0265 ± 0.0004 Å
α	90°
β	99.926 ± 0.002°
γ	90°
Cell volume	9873.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.1482
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
178783 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/37.	4103732.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103732.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103732.cif
26782	2011-09-25	../uploads/cif-deposit/cod/cif Adding structures of 4103730, 4103731, 4103732, 4103733, 4103734, 4103735, 4103736, 4103737, 4103738 via cif-deposit CGI script.	4103732.cif