Crystallography Open Database

Information card for entry 7243997

Preview

Coordinates	7243997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H41 Co F3 N5 O12 S
Calculated formula	C34 H41 Co F3 N5 O12 S
SMILES	[Co]1234([n]5c(C(C)(c6[n]1cccc6)c1[n]2cccc1)cc(cc5C(C)(c1[n]3cccc1)c1[n]4cccc1)C(=O)[O-])O.CC(=O)C.C(F)(F)(F)S(=O)(=O)[O-].O.O.O.O.O
Title of publication	Synthesis, crystallization and Hirshfeld surface analysis of transition metal carboxylate pentapyridines
Authors of publication	Melvin, Marissa K.; Skelton, Brian W.; Eggers, Paul K.; Raston, Colin L.
Journal of publication	CrystEngComm
Year of publication	2022
Journal volume	24
Journal issue	1
Pages of publication	57 - 69
a	16.733 ± 0.0005 Å
b	12.1818 ± 0.0003 Å
c	17.9613 ± 0.0005 Å
α	90°
β	91 ± 0.002°
γ	90°
Cell volume	3660.64 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
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
272602 (current)	2022-02-04	cif/ Updating files of 7243997, 7243998, 7243999 Original log message: Adding full bibliography for 7243997--7243999.cif.	7243997.cif
271068	2021-12-04	cif/ Adding structures of 7243997, 7243998, 7243999 via cif-deposit CGI script.	7243997.cif