Crystallography Open Database

Information card for entry 7221747

Preview

Coordinates	7221747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 Br2 N8 O5 S2
Calculated formula	C22 H28 Br2 N8 O5 S2
Title of publication	Synthesis of tetrahalide dianions directed by crystal engineering
Authors of publication	Pan, F.; Puttreddy, R.; Rissanen, K.; Englert, U.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	35
Pages of publication	6641
a	5.709 ± 0.003 Å
b	11.532 ± 0.006 Å
c	12.116 ± 0.006 Å
α	62.675 ± 0.008°
β	79.693 ± 0.009°
γ	77.507 ± 0.009°
Cell volume	689 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221747.cif
171030	2015-12-09	cif/ Updating files of 7221744, 7221745, 7221746, 7221747, 7221748, 7221749, 7221750 Original log message: Adding full bibliography for 7221744--7221750.cif.	7221747.cif
153325	2015-08-11	cif/ Adding structures of 7221744, 7221745, 7221746, 7221747, 7221748, 7221749, 7221750 via cif-deposit CGI script.	7221747.cif