Crystallography Open Database

Information card for entry 7241269

Preview

Coordinates	7241269.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-Cyano-3-(4?-,8?-bis(dimethylamino)naphthalen-1?-yl)propenenitrile
Formula	C18 H18 N4
Calculated formula	C18 H18 N4
SMILES	N(c1c2c(c(N(C)C)ccc2C=C(C#N)C#N)ccc1)(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	20.777 ± 0.0007 Å
b	9.3348 ± 0.0002 Å
c	18.1408 ± 0.0006 Å
α	90°
β	114.584 ± 0.004°
γ	90°
Cell volume	3199.46 ± 0.19 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	3
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	0.0843
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	7241269.cif