Crystallography Open Database

Information card for entry 7127298

Preview

Coordinates	7127298.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H56 N7 O2 P2 Re
Calculated formula	C62 H56 N7 O2 P2 Re
SMILES	OCC.OCC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Re](C#N)(#N)(C#N)(C#N)(C#N)[n]1ccc(cc1)C#N
Title of publication	Vapor switching of the luminescence mechanism in a Re(V) complex.
Authors of publication	Sasaki, Kenta; Yamate, Hitomi; Yoshino, Haruka; Miura, Hiroki; Shimoda, Yuushi; Miyata, Kiyoshi; Onda, Ken; Ohtani, Ryo; Ohba, Masaaki
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	85
Pages of publication	12961 - 12964
a	13.6167 ± 0.001 Å
b	14.0119 ± 0.001 Å
c	15.9593 ± 0.0011 Å
α	109.223 ± 0.001°
β	90.428 ± 0.001°
γ	106.99 ± 0.001°
Cell volume	2731.5 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.028
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.061
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
260667 (current)	2021-01-07	cif/ Updating files of 7127296, 7127297, 7127298 Original log message: Adding full bibliography for 7127296--7127298.cif.	7127298.cif
256566	2020-09-20	cif/ Adding structures of 7127296, 7127297, 7127298 via cif-deposit CGI script.	7127298.cif