Crystallography Open Database

Information card for entry 7215263

Preview

Coordinates	7215263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 Br N2 O
Calculated formula	C12 H9 Br N2 O
Title of publication	An organometallic complex revealing an unexpected, reversible, temperature induced SC‒SC transformation
Authors of publication	Taylor, Rupert G. D.; Yeo, Benjamin R.; Hallett, Andrew J.; Kariuki, Benson M.; Pope, Simon J. A.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	21
Pages of publication	4641
a	9.8494 ± 0.0018 Å
b	3.8718 ± 0.0007 Å
c	13.972 ± 0.002 Å
α	90°
β	96.018 ± 0.01°
γ	90°
Cell volume	529.88 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0908
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.1669
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	1.163
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
180483 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/52.	7215263.cif
116186	2014-06-07	cif/ Updating files of 7215250, 7215251, 7215252, 7215253, 7215254, 7215255, 7215256, 7215257, 7215258, 7215259, 7215260, 7215261, 7215262, 7215263 Original log message: Adding full bibliography for 7215250--7215263.cif.	7215263.cif
111658	2014-04-25	cif/ Adding structures of 7215250, 7215251, 7215252, 7215253, 7215254, 7215255, 7215256, 7215257, 7215258, 7215259, 7215260, 7215261, 7215262, 7215263 via cif-deposit CGI script.	7215263.cif