Crystallography Open Database

Information card for entry 7711612

Preview

Coordinates	7711612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H32 Cr F6 N10 O4 P
Calculated formula	C40 H32 Cr F6 N10 O4 P
SMILES	[Cr]1234([n]5ccc(OC)cc5N=C5N4C(=Nc4[n]1ccc(OC)c4)c1c5cccc1)[n]1c(N=C4N2C(=Nc2[n]3ccc(OC)c2)c2c4cccc2)cc(OC)cc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	The energy gap law for NIR-phosphorescent Cr(III) complexes.
Authors of publication	Cheng, Yang; Yang, Qingqing; He, Jiang; Zou, Wenjie; Liao, Keyu; Chang, Xiaoyong; Zou, Chao; Lu, Wei
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	9
Pages of publication	2561 - 2565
a	8.968 ± 0.0009 Å
b	11.1217 ± 0.0011 Å
c	11.4442 ± 0.0011 Å
α	112.54 ± 0.004°
β	110.284 ± 0.004°
γ	96.764 ± 0.004°
Cell volume	946.57 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1969
Weighted residual factors for all reflections included in the refinement	0.1981
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283327 (current)	2023-05-05	cif/ Updating files of 7711611, 7711612, 7711613, 7711614, 7711615 Original log message: Adding full bibliography for 7711611--7711615.cif.	7711612.cif
278869	2022-10-29	cif/ Adding structures of 7711611, 7711612, 7711613, 7711614, 7711615 via cif-deposit CGI script.	7711612.cif