Crystallography Open Database

Information card for entry 7242956

Preview

Coordinates	7242956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 Cu F6 O5 S
Calculated formula	C30 H22 Cu F6 O5 S
SMILES	[Cu]12([O]=C(C=C(O1)c1ccc3c(c1)cccc3)C(F)(F)F)(OC(=CC(=[O]2)C(F)(F)F)c1cc2ccccc2cc1)[O]=S(C)C
Title of publication	Post-synthetic modification of supramolecular assemblies of β-diketonato Cu(ii) complexes: comparing and contrasting the molecular topology by crystal structure and quantum computational studies
Authors of publication	Mahesha,; Pampa, K. J.; Karthik, C. S.; Hema, M. K.; Mallu, P.; Lokanath, N. K.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	24
Pages of publication	4344 - 4369
a	8.3115 ± 0.0012 Å
b	12.3766 ± 0.0018 Å
c	14.844 ± 0.002 Å
α	68.362 ± 0.005°
β	86.264 ± 0.006°
γ	81.552 ± 0.006°
Cell volume	1403.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0928
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1504
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267101 (current)	2021-07-05	cif/ Updating files of 7242955, 7242956, 7242957 Original log message: Adding full bibliography for 7242955--7242957.cif.	7242956.cif
265771	2021-06-04	cif/ Adding structures of 7242955, 7242956, 7242957 via cif-deposit CGI script.	7242956.cif