Crystallography Open Database

Information card for entry 4003919

Preview

Coordinates	4003919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H47 Cl N4 O
Calculated formula	C43 H47 Cl N4 O
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	9.0868 ± 0.0002 Å
b	20.4276 ± 0.0005 Å
c	20.6493 ± 0.0005 Å
α	90°
β	99.422 ± 0.001°
γ	90°
Cell volume	3781.25 ± 0.15 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	5
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	0.0871
Residual factor for significantly intense reflections	0.0798
Weighted residual factors for significantly intense reflections	0.2483
Weighted residual factors for all reflections included in the refinement	0.2584
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	4003919.cif
264996	2021-05-07	cif/ Adding structures of 4003919 via cif-deposit CGI script.	4003919.cif