Crystallography Open Database

Information card for entry 7111492

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Structure parameters

Common name	3,3'-(phenanthrenol imine)-2,2'-binaphthyl
Chemical name	3,3'-(phenanthrenol imine)-2,2'-binaphthyl
Formula	C50 H32 N2 O2
Calculated formula	C50 H32 N2 O2
SMILES	c1(c(/N=C/c2c(O)c3c(cc2)ccc2ccccc32)ccc2ccccc12)c1c(/N=C/c2c(O)c3c(cc2)ccc2ccccc32)ccc2ccccc12
Title of publication	Iron(ii) and zinc(ii) monohelical binaphthyl salen complexes
Authors of publication	Wiznycia, Alexander V.; Desper, John; Levy, Christopher J.
Journal of publication	Chemical Communications
Year of publication	2005
Journal issue	37
Pages of publication	4693 - 4695
a	11.0977 ± 0.0006 Å
b	16.4934 ± 0.001 Å
c	18.7071 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3424.1 ± 0.3 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111492.cif
180228	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/14.	7111492.cif
96543	2014-01-29	cif/ Adding structures of 7111492, 7111493, 7111494 via cif-deposit CGI script.	7111492.cif