Crystallography Open Database

Information card for entry 1566633

Preview

Coordinates	1566633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 N3 O S
Calculated formula	C15 H15 N3 O S
SMILES	c1(ccc2c(n1)nc(c1ccc(cc1)N(C)C)s2)OC
Title of publication	A new aggregation induced emission enhancement (AIEE) dye which self-assembles to panchromatic fluorescent flowers and has application in sensing dichromate ions.
Authors of publication	Kshtriya, Vivekshinh; Koshti, Bharti; Mehmood, Tahir; Singh, Ramesh; Joshi, Khashti Ballabh; Bandyopadhyay, Sujoy; Boukhvalov, Danil W.; Reddy, J. Prakasha; Gour, Nidhi
Journal of publication	Soft matter
Year of publication	2022
Journal volume	18
Journal issue	15
Pages of publication	3019 - 3030
a	6.6492 ± 0.0008 Å
b	13.731 ± 0.002 Å
c	15.329 ± 0.002 Å
α	90°
β	101.032 ± 0.005°
γ	90°
Cell volume	1373.7 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1081
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
275076 (current)	2022-05-05	cif/ Updating files of 1566633 Original log message: Adding full bibliography for 1566633.cif.	1566633.cif
273772	2022-03-18	cif/ Adding structures of 1566633 via cif-deposit CGI script.	1566633.cif