Crystallography Open Database

Information card for entry 2108477

Preview

Coordinates	2108477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N O2
Calculated formula	C18 H15 N O2
SMILES	c1(ccc(c2ccccc2)cc1)/C=C(C(=O)OCC)\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	7.7437 ± 0.0005 Å
b	12.8797 ± 0.0009 Å
c	16.2007 ± 0.0011 Å
α	108.298 ± 0.003°
β	102.962 ± 0.003°
γ	94.992 ± 0.004°
Cell volume	1473.21 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0746
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1629
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
218153 (current)	2019-09-11	cif/ Adding structures of 2108476, 2108477, 2108478 via cif-deposit CGI script.	2108477.cif