Crystallography Open Database

Information card for entry 7061042

Preview

Coordinates	7061042.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MTPADCA
Formula	C27 H20 N4
Calculated formula	C27 H20 N4
SMILES	Nc1c(c(c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(c1C#N)C)C#N
Title of publication	Acceptor–donor–acceptor-linked triphenylamine and phenothiazine motifs as cousin molecules: the methyl effect on stimuli-responsiveness, crystallochromism, and dual-state emission
Authors of publication	Bhuin, Shouvik; Bhattacharya, Suman; Chakravarty, Manab
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	45
Pages of publication	21236 - 21247
a	10.142 ± 0.0005 Å
b	9.8864 ± 0.0006 Å
c	21.3253 ± 0.0012 Å
α	90°
β	97.274 ± 0.005°
γ	90°
Cell volume	2121 ± 0.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
271198 (current)	2021-12-07	cif/ Updating files of 7061040, 7061041, 7061042 Original log message: Adding full bibliography for 7061040--7061042.cif.	7061042.cif
270288	2021-11-04	cif/ Adding structures of 7061040, 7061041, 7061042 via cif-deposit CGI script.	7061042.cif