Crystallography Open Database

Information card for entry 7129106

Preview

Coordinates	7129106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 Br N3
Calculated formula	C13 H10 Br N3
Title of publication	Self-assembly of a trigonal bipyramidal architecture with stabilisation of iron in three spin states.
Authors of publication	Taylor, Lauren L. K.; Vitorica-Yrezabal, Iñigo J; Borilović, Ivana; Tuna, Floriana; Riddell, Imogen A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	85
Pages of publication	11252 - 11255
a	11.4679 ± 0.0011 Å
b	3.8858 ± 0.0004 Å
c	24.813 ± 0.003 Å
α	90°
β	95.936 ± 0.01°
γ	90°
Cell volume	1099.8 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.1171
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
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
270380 (current)	2021-11-06	cif/ Updating files of 7129106, 7129107, 7129108, 7129109, 7129110, 7129111, 7129112 Original log message: Adding full bibliography for 7129106--7129112.cif.	7129106.cif
269923	2021-10-14	cif/ Adding structures of 7129106, 7129107, 7129108, 7129109, 7129110, 7129111, 7129112 via cif-deposit CGI script.	7129106.cif