Crystallography Open Database

Information card for entry 7706433

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Coordinates	7706433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H43 In N8 O3 S2
Calculated formula	C29 H43 In N8 O3 S2
SMILES	[In]12345Oc6c(C=[N]4N=C(S1)N(C)C)cc(cc6C[NH+](CCN(Cc1cc(cc(c1O3)C=[N]5N=C(S2)N(C)C)C)C)C)C.OC
Title of publication	Gallium and indium complexes with new hexadentate bis(semicarbazone) and bis(thiosemicarbazone) chelators.
Authors of publication	Prado, Viviana S.; Leitao, Renan C. F.; Silva, Francisco; Gano, Lurdes; Santos, Isabel C.; Marques, Fabio L. N.; Paulo, António; Deflon, Victor M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	5
Pages of publication	1631 - 1640
a	9.9982 ± 0.0002 Å
b	14.1528 ± 0.0004 Å
c	26.1451 ± 0.0007 Å
α	90°
β	95.532 ± 0.002°
γ	90°
Cell volume	3682.37 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0653
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
262615 (current)	2021-03-05	cif/ Updating files of 7706432, 7706433 Original log message: Adding full bibliography for 7706432--7706433.cif.	7706433.cif
261026	2021-01-18	cif/ Adding structures of 7706432, 7706433 via cif-deposit CGI script.	7706433.cif