Crystallography Open Database

Information card for entry 7241262

Preview

Coordinates	7241262.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-Cyano-3-(6?-(dimethylamino)-1?,2?-dihydroacenaphthylen-5?-yl)propenenitrile
Formula	C18 H15 N3
Calculated formula	C18 H15 N3
SMILES	N(c1ccc2c3c(ccc(c13)C=C(C#N)C#N)CC2)(C)C
Title of publication	Modelling of an Aza-Michael Reaction from Crystalline Naphthalene Derivatives Containing Peri-Peri Interactions: Very Long N-C Bonds?
Authors of publication	Bristow, Jonathan; Naftalin, Isaac; Cliff, Stacey V. A.; Yang, Songjie; Wallis, John D.; Carravetta, Marina; Heinmaa, Ivo; Stern, Raivo
Journal of publication	CrystEngComm
Year of publication	2020
a	9.8149 ± 0.0004 Å
b	9.9853 ± 0.0004 Å
c	15.1587 ± 0.0006 Å
α	84.234 ± 0.003°
β	78.977 ± 0.004°
γ	80.518 ± 0.003°
Cell volume	1434.64 ± 0.1 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.098
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1393
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation probe	x-ray
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
256515 (current)	2020-09-18	cif/ Adding structures of 7241262, 7241263, 7241264, 7241265, 7241266, 7241267, 7241268, 7241269, 7241270 via cif-deposit CGI script.	7241262.cif