Crystallography Open Database

Information card for entry 7222085

7222084 << 7222085 >> 7222086

Preview

Coordinates	7222085.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H19 Br N2 O4 S2
Calculated formula	C28 H19 Br N2 O4 S2
SMILES	C1(=O)C2=C(C(=O)N1CC=C)SC1=C(C(=O)N(C1=O)CC=C)S2.c1(c2ccccc2cc2ccccc12)Br
Title of publication	A single-crystal-to-single-crystal Diels‒Alder reaction with mixed topochemical and topotactic behaviour
Authors of publication	Khorasani, S.; Botes, D. S.; Fernandes, M. A.; Levendis, D. C.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	46
Pages of publication	8933
a	12.8529 ± 0.0005 Å
b	13.5669 ± 0.0004 Å
c	14.6676 ± 0.0005 Å
α	90°
β	107.713 ± 0.001°
γ	90°
Cell volume	2436.4 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0349
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
173741 (current)	2016-01-09	cif/ Updating files of 7222085, 7222086, 7222087, 7222088, 7222089, 7222090, 7222091, 7222092, 7222093, 7222094, 7222095, 7222096, 7222097, 7222098, 7222099 Original log message: Adding full bibliography for 7222085--7222099.cif.	7222085.cif
155859	2015-09-11	cif/ Adding structures of 7222085, 7222086, 7222087, 7222088, 7222089, 7222090, 7222091, 7222092, 7222093, 7222094, 7222095, 7222096, 7222097, 7222098, 7222099 via cif-deposit CGI script.	7222085.cif