Crystallography Open Database

Information card for entry 7226762

Preview

Coordinates	7226762.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Z)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)acrylonitrile
Formula	C17 H14 N2 O4
Calculated formula	C17 H14 N2 O4
SMILES	O(c1cc(/C=C(c2ccc(N(=O)=O)cc2)\C#N)ccc1OC)C
Title of publication	Isostructural polymorphs: qualitative insights from energy frameworks
Authors of publication	Jha, Kunal Kumar; Dutta, Sanjay; Kumar, Vijay; Munshi, Parthapratim
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	43
Pages of publication	8497
a	8.6636 ± 0.0004 Å
b	11.9452 ± 0.0006 Å
c	14.3305 ± 0.0007 Å
α	100.527 ± 0.002°
β	90.917 ± 0.002°
γ	95.64 ± 0.002°
Cell volume	1450.15 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0883
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1495
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
188083 (current)	2016-11-08	cif/ Updating files of 7226761, 7226762, 7226763 Original log message: Adding full bibliography for 7226761--7226763.cif.	7226762.cif
187243	2016-10-11	cif/ Adding structures of 7226761, 7226762, 7226763 via cif-deposit CGI script.	7226762.cif