Crystallography Open Database

Information card for entry 7240263

Preview

Coordinates	7240263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H30 Cd Mn2 N6 O10
Calculated formula	C46 H30 Cd Mn2 N6 O10
SMILES	[Cd]123(OC(=[O]1)[c]14[cH]5[Mn]671([cH]5[cH]6[cH]47)(C#[O])(C#[O])C#[O])(OC(=O)[c]14[Mn]567([cH]1[cH]5[cH]6[cH]47)(C#[O])(C#[O])C#[O])([n]1cccc4ccc5ccc[n]2c5c14)[n]1cccc2ccc4ccc[n]3c4c12.N#CC.N#CC
Title of publication	Step-by-step: Uncommon SCSC transformation accompanied by stepwise change in binding of particular ligand within mononuclear complex upon stepwise desolvation
Authors of publication	Gavrikov, Andrey Vyacheslavovich; Ilyukhin, Andrey; Koroteev, Pavel Sergeevich
Journal of publication	CrystEngComm
Year of publication	2020
a	11.6483 ± 0.0005 Å
b	12.8326 ± 0.0005 Å
c	15.9004 ± 0.0006 Å
α	85.574 ± 0.001°
β	68.719 ± 0.001°
γ	75.628 ± 0.001°
Cell volume	2145.16 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0576
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
250429 (current)	2020-04-07	cif/ Adding structures of 7240263, 7240264, 7240265 via cif-deposit CGI script.	7240263.cif