Crystallography Open Database

Information card for entry 2023316

2023315 << 2023316 >> 2023317

Preview

Coordinates	2023316.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>fac</i>-Bromidotricarbonyl[4-(4-methoxyphenyl)-2-(pyridin-2-yl)thiazole-κ^2^<i>N</i>,<i>N</i>']rhenium(I)
Formula	C18 H12 Br N2 O4 Re S
Calculated formula	C18 H12 Br N2 O4 Re S
Title of publication	Crystal structures of two polymorphs for fac-bromidotricarbonyl[4-(4-methoxyphenyl)-2-(pyridin-2-yl)thiazole-κ2 N,N′]rhenium(I)
Authors of publication	Matsuda, Yuki; Nakamura, Ryota; Ozawa, Yoshiki; Abe, Masaaki
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	12
a	12.7442 ± 0.0006 Å
b	10.6851 ± 0.0006 Å
c	14.4027 ± 0.0006 Å
α	90°
β	96.645 ± 0.007°
γ	90°
Cell volume	1948.08 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
295856 (current)	2024-11-09	cif/ Adding structures of 2023316, 2023317 via cif-deposit CGI script.	2023316.cif