Crystallography Open Database

Information card for entry 7218123

Preview

Coordinates	7218123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H60 N2 O2 S2
Calculated formula	C44 H60 N2 O2 S2
SMILES	c12ccccc1SC(=CC1=C([O-])C(=Cc3[n+](c4ccccc4s3)CCCCCCCCCCCC)C1=O)N2CCCCCCCCCCCC
Title of publication	Effects of alkyl chain substitution on the crystal structure of benzothiazole-derived squarylium dyes
Authors of publication	Ueji, Kan; Ichimura, Shuhei; Tamaki, Yoshinori; Miyamura, Kazuo
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	43
Pages of publication	10139
a	7.8143 ± 0.0005 Å
b	9.4382 ± 0.0006 Å
c	15.2024 ± 0.001 Å
α	77.742 ± 0.001°
β	76.215 ± 0.001°
γ	66.063 ± 0.001°
Cell volume	986.79 ± 0.11 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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
180512 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81.	7218123.cif
126364	2014-11-06	cif/ Updating files of 7218117, 7218118, 7218119, 7218120, 7218121, 7218122, 7218123, 7218124, 7218125, 7218126 Original log message: Adding full bibliography for 7218117--7218126.cif.	7218123.cif
123825	2014-09-16	cif/ Adding structures of 7218117, 7218118, 7218119, 7218120, 7218121, 7218122, 7218123, 7218124, 7218125, 7218126 via cif-deposit CGI script.	7218123.cif