Crystallography Open Database

Information card for entry 7714871

Preview

Coordinates	7714871.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Co(SS-cth)(phendiox)AsF6_78K
Formula	C31 H47 As Co F6 N4 O2.5
Calculated formula	C31 H44 As Co F6 N4 O2.5
SMILES	[Co]1234([NH]5[C@H](CC([NH]2CC[NH]4[C@H](CC([NH]1CC5)(C)C)C)(C)C)C)Oc1c2c(cccc2)c2c(c1O3)cccc2.[As](F)(F)(F)([F-])(F)F.OCC
Title of publication	Photo-induced valence tautomerism and polarization switching in mononuclear cobalt complexes with an enantiopure chiral ligand.
Authors of publication	Xu, Wen-Huang; Huang, Yu-Bo; Zheng, Wen-Wei; Su, Sheng-Qun; Kanegawa, Shinji; Wu, Shu-Qi; Sato, Osamu
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	6
Pages of publication	2512 - 2516
a	9.51352 ± 0.0001 Å
b	11.92241 ± 0.00011 Å
c	30.335 ± 0.0003 Å
α	90°
β	93.7791 ± 0.0009°
γ	90°
Cell volume	3433.24 ± 0.06 Å³
Cell temperature	78 K
Ambient diffraction temperature	78 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1208
Residual factor for significantly intense reflections	0.0886
Weighted residual factors for significantly intense reflections	0.178
Weighted residual factors for all reflections included in the refinement	0.1916
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.4171 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294865 (current)	2024-09-24	cif/7: Fixing Z values and formulae	7714871.cif
290175	2024-03-04	cif/ Updating files of 7714870, 7714871 Original log message: Adding full bibliography for 7714870--7714871.cif.	7714871.cif
288617	2024-01-03	cif/ Adding structures of 7714870, 7714871 via cif-deposit CGI script.	7714871.cif