Crystallography Open Database

Information card for entry 4103737

Preview

Coordinates	4103737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C106 H164 N30 O19 S9
Calculated formula	C106 H158 N30 O19 S9
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	17.77 ± 0.002 Å
b	21.235 ± 0.003 Å
c	21.691 ± 0.002 Å
α	98.4 ± 0.006°
β	110.518 ± 0.005°
γ	103.475 ± 0.006°
Cell volume	7217.9 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1377
Residual factor for significantly intense reflections	0.116
Weighted residual factors for significantly intense reflections	0.2902
Weighted residual factors for all reflections included in the refinement	0.2974
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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.	4103737.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103737.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103737.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.	4103737.cif