Crystallography Open Database

Information card for entry 1556317

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Structure parameters

Formula	C40 H54 N2 O3 Zn
Calculated formula	C40 H54 N2 O3 Zn
SMILES	c12c(cc(cc1C=[N]1c3ccccc3[N]3=Cc4c(c(C(C)(C)C)cc(C(C)(C)C)c4)O[Zn]13(O2)[O]1C(C)C1C)C(C)(C)C)C(C)(C)C
Title of publication	A highly active Zn(salphen) catalyst for production of organic carbonates in a green CO2 medium
Authors of publication	Taherimehr, Masoumeh; Decortes, Antonello; Al-Amsyar, Syed M.; Lueangchaichaweng, Warunee; Whiteoak, Christopher J.; Escudero-Adán, Eduardo C.; Kleij, Arjan W.; Pescarmona, Paolo P.
Journal of publication	Catalysis Science & Technology
Year of publication	2012
Journal volume	2
Journal issue	11
Pages of publication	2231
a	10.9698 ± 0.0005 Å
b	12.9718 ± 0.0006 Å
c	13.3427 ± 0.0007 Å
α	91.834 ± 0.003°
β	104.278 ± 0.003°
γ	92.66 ± 0.003°
Cell volume	1836.16 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556317.cif
244211	2019-11-28	cif/ Adding structures of 1556317, 1556318 via cif-deposit CGI script.	1556317.cif