Crystallography Open Database

Information card for entry 2023317

2023316 << 2023317 >> 2023318

Preview

Coordinates	2023317.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	13.2169 ± 0.0003 Å
b	11.2764 ± 0.0002 Å
c	25.8716 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3855.88 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0654
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	2023317.cif