Crystallography Open Database

Information card for entry 7242841

Preview

Coordinates	7242841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Cl2 N2
Calculated formula	C16 H16 Cl2 N2
SMILES	Clc1c(/N=C/Nc2c(cc(C)cc2C)C)c(Cl)ccc1
Title of publication	Predicting molecular isomerism of symmetrical and unsymmetrical N,N′-diphenyl formamidines in the solid-state: crystal structure, Hirshfeld surface analysis, pairwise interaction energy, and ΔHfusion and ΔSfusion correlations
Authors of publication	Zamisa, Sizwe J.; Bongoza, Unathi; Omondi, Bernard
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	25
Pages of publication	4459 - 4474
a	8.3329 ± 0.0003 Å
b	8.5627 ± 0.0003 Å
c	21.7172 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1549.57 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 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	0.0339
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0746
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
267121 (current)	2021-07-05	cif/ Updating files of 7242837, 7242838, 7242839, 7242840, 7242841 Original log message: Adding full bibliography for 7242837--7242841.cif.	7242841.cif
265206	2021-05-14	cif/ Adding structures of 7242837, 7242838, 7242839, 7242840, 7242841 via cif-deposit CGI script.	7242841.cif