Crystallography Open Database

Information card for entry 4003918

Preview

Coordinates	4003918.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H57 N5 O2 S
Calculated formula	C58 H57 N5 O2 S
Title of publication	Critical Role of Non-classical Intermolecular Hydrogen Bonding in Affecting the π‒π Stacking and Nonlinear Optical Properties of Tricyanofuran-Based Push‒Pull Heptamethines
Authors of publication	Zhang, Di; Chen, Weilong; Zou, Jie; Luo, Jingdong
Journal of publication	Chemistry of Materials
Year of publication	2021
Journal volume	33
Journal issue	10
Pages of publication	3702 - 3711
a	9.9594 ± 0.0003 Å
b	15.4166 ± 0.0005 Å
c	17.047 ± 0.0005 Å
α	108.972 ± 0.001°
β	92.537 ± 0.001°
γ	101.518 ± 0.001°
Cell volume	2408.47 ± 0.13 Å³
Cell temperature	238 ± 2 K
Ambient diffraction temperature	238 ± 2 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	0.0555
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
265753 (current)	2021-06-04	cif/ Updating files of 4003918, 4003919 Original log message: Adding full bibliography for 4003918--4003919.cif.	4003918.cif
264995	2021-05-07	cif/ Adding structures of 4003918 via cif-deposit CGI script.	4003918.cif