Crystallography Open Database

Information card for entry 7057392

Preview

Coordinates	7057392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H76 Co2 N28 Na2 O14
Calculated formula	C90 H76 Co2 N28 Na2 O14
SMILES	C1(=O)c2cccc3C(=O)N4c5[nH]c6c(cccc6)[n]5[Na]56([n]78c(N9C(=[O][Na]%108([n]8c(N%11C(=O)c%12cccc%13C(=O)N(c%14[nH]c%15ccccc%15n%14)[Co]%14%15%11([n]%12%13)N(C(=O)c%11cccc(C(=[O]6)N%15c6[n]5%10c5ccccc5[nH]6)[n]%14%11)c5nc6ccccc6[nH]5)[nH]c5c8cccc5)[OH]C)c5cccc6C(=O)N(c8nc%10ccccc%10[nH]8)[Co]49(N1c1[nH]c4ccccc4n1)([n]23)[n]56)[nH]c1c7cccc1)[OH]C.CO.CO.CO.CO
Title of publication	A metalloligand appended with benzimidazole rings: tetranuclear [CoZn3] and [CoCd3] complexes and their catalytic applications
Authors of publication	Pandey, Saurabh; Bansal, Deepak; Gupta, Rajeev
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	12
Pages of publication	9847
a	14.717 ± 0.0008 Å
b	16.7634 ± 0.0011 Å
c	20.2352 ± 0.0014 Å
α	90°
β	119.615 ± 0.004°
γ	90°
Cell volume	4340 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.143
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
230557 (current)	2019-11-17	cif/ Updating files of 7057392, 7057393, 7057394 Original log message: Adding full bibliography for 7057392--7057394.cif.	7057392.cif
207682	2018-05-08	cif/ Adding structures of 7057392, 7057393, 7057394 via cif-deposit CGI script.	7057392.cif