Crystallography Open Database

Information card for entry 7228603

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Structure parameters

Formula	C40 H30 F8 I2 N6
Calculated formula	C40 H30 F8 I2 N6
SMILES	c1(c(c(c(c(c1F)F)/N=C/c1ccc(N(C)C)cc1)F)F)I.n1ccc(cc1)c1ccncc1.c1(c(c(c(c(c1F)F)/N=C/c1ccc(N(C)C)cc1)F)F)I
Title of publication	Modulating the assembly of N-benzylideneaniline by halogen bonding: crystal, cocrystal and liquid crystals
Authors of publication	Wang, Yufei; Shang, Hongxing; Li, Bao; Zhang, Houyu; Jiang, Shimei
Journal of publication	CrystEngComm
Year of publication	2017
a	27.217 ± 0.005 Å
b	10.277 ± 0.002 Å
c	14.795 ± 0.003 Å
α	90°
β	110.06 ± 0.03°
γ	90°
Cell volume	3887.2 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228603.cif
198273	2017-06-30	cif/ Adding structures of 7228603, 7228604 via cif-deposit CGI script.	7228603.cif