Crystallography Open Database

Information card for entry 2108476

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Structure parameters

Formula	C16 H10 N2
Calculated formula	C16 H10 N2
SMILES	c1(ccc(cc1)c1ccccc1)C=C(C#N)C#N
Title of publication	Stimuli-responsive aggregation-induced fluorescence in a series of biphenyl-based Knoevenagel products: effects of substituent active methylene groups on π–π interactions
Authors of publication	Sarma, Parishmita; Patir, Khemnath; Sarmah, Kashyap Kumar; Gogoi, Sonit Kumar; Thakuria, Ranjit; Das, Pranab Jyoti
Journal of publication	Acta Crystallographica Section B
Year of publication	2019
Journal volume	75
Journal issue	5
a	24.316 ± 0.006 Å
b	3.9011 ± 0.001 Å
c	25.297 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2399.7 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1194
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for significantly intense reflections	0.1726
Weighted residual factors for all reflections included in the refinement	0.1961
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2108476.cif
218153	2019-09-11	cif/ Adding structures of 2108476, 2108477, 2108478 via cif-deposit CGI script.	2108476.cif