Crystallography Open Database

Information card for entry 7125656

Preview

Coordinates	7125656.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Gross254b (Pinky)
Formula	C31 H12 F12 N5 O3 Re
Calculated formula	C31 H12 F12 N5 O3 Re
Title of publication	Rhenium(i) sapphyrins: remarkable difference between the C<sub>6</sub>F<sub>5</sub> and CF<sub>3</sub>-substituted derivatives.
Authors of publication	Yadav, Pinky; Fridman, Natalia; Mizrahi, Amir; Gross, Zeev
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	6
Pages of publication	980 - 983
a	11.9191 ± 0.001 Å
b	13.1221 ± 0.0011 Å
c	19.0424 ± 0.0017 Å
α	90°
β	101.594 ± 0.002°
γ	90°
Cell volume	2917.5 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0397
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
247597 (current)	2020-02-04	cif/ Updating files of 7125655, 7125656 Original log message: Adding full bibliography for 7125655--7125656.cif.	7125656.cif
245225	2019-12-17	cif/ Adding structures of 7125655, 7125656 via cif-deposit CGI script.	7125656.cif