Crystallography Open Database

Information card for entry 7042392

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Structure parameters

Formula	C54 H82 O4 P Sc
Calculated formula	C54 H82 O4 P Sc
SMILES	[Sc](OC(C)(C)CP(c1ccccc1)c1ccccc1)(Oc1c(cccc1C(C)(C)C)C(C)(C)C)(Oc1c(cccc1C(C)(C)C)C(C)(C)C)[O]1CCCC1.CCCCCC
Title of publication	Frustrated Lewis pair behavior of a neutral scandium complex.
Authors of publication	Chang, Kejian; Xu, Xin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	14
Pages of publication	4514 - 4517
a	11.4591 ± 0.0011 Å
b	23.029 ± 0.002 Å
c	19.604 ± 0.002 Å
α	90°
β	100.734 ± 0.003°
γ	90°
Cell volume	5082.8 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0918
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.1967
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7042392.cif
196440	2017-05-06	cif/ Updating files of 7042389, 7042390, 7042391, 7042392, 7042393 Original log message: Adding full bibliography for 7042389--7042393.cif.	7042392.cif
194143	2017-03-10	cif/ Adding structures of 7042389, 7042390, 7042391, 7042392, 7042393 via cif-deposit CGI script.	7042392.cif