Crystallography Open Database

Information card for entry 7037141

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Structure parameters

Formula	C32 H31 N O
Calculated formula	C32 H31 N O
SMILES	OC1(/C(=N/c2c(cccc2C(C)C)C(C)C)c2c3c1cccc3ccc2)C(=C)c1ccccc1
Title of publication	Addition of phenylacetylene to a magnesium complex of monoiminoacenaphtheneone (dpp-mian).
Authors of publication	Razborov, D. A.; Lukoyanov, A. N.; Baranov, E. V.; Fedushkin, I. L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	47
Pages of publication	20532 - 20541
a	9.1993 ± 0.0002 Å
b	18.5141 ± 0.0004 Å
c	14.7826 ± 0.0004 Å
α	90°
β	102.905 ± 0.003°
γ	90°
Cell volume	2454.13 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301849 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure.	7037141.cif
171245	2015-12-09	cif/ Updating files of 7037137, 7037138, 7037139, 7037140, 7037141, 7037142 Original log message: Adding full bibliography for 7037137--7037142.cif.	7037141.cif
170236	2015-11-12	cif/ Adding structures of 7037137, 7037138, 7037139, 7037140, 7037141, 7037142 via cif-deposit CGI script.	7037141.cif