Crystallography Open Database

Information card for entry 7201719

7201718 << 7201719 >> 7201720

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Coordinates	7201719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H22 Br2 N2 S
Calculated formula	C34 H22 Br2 N2 S
SMILES	[C@@H]12c3c([C@@H](Br)[C@@H](S1)c1c([C@H]2Br)c(c2c(cccc2)n1)c1ccccc1)c(c1c(cccc1)n3)c1ccccc1.[C@H]12c3c([C@H](Br)[C@H](S1)c1c([C@@H]2Br)c(c2c(cccc2)n1)c1ccccc1)c(c1c(cccc1)n3)c1ccccc1
Title of publication	The Janus-like behaviour of sulfur in substituted diquinoline inclusion crystal structures
Authors of publication	Alshahateet, Solhe F.; Bishop, Roger; Craig, Donald C.; Kooli, Fethi; Scudder, Marcia L.
Journal of publication	CrystEngComm
Year of publication	2008
Journal volume	10
Journal issue	3
Pages of publication	297
a	21.421 ± 0.008 Å
b	8.159 ± 0.001 Å
c	17.182 ± 0.006 Å
α	90°
β	116.29 ± 0.02°
γ	90°
Cell volume	2692.4 ± 1.5 Å³
Cell temperature	294 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 significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.75
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
180348 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/17.	7201719.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7201719.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201719.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7201719.cif