Crystallography Open Database

Information card for entry 3000473

Preview

Coordinates	3000473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H6 N4
Calculated formula	C14 H6 N4
Title of publication	Analysis of Solid-State Emission of the p-Bis(2,2-dicyanovinyl)benzene Analogue through Combined X-ray, Synchrotron, and Microcrystal Electron Diffraction
Authors of publication	Deka, Poonam; Jaiswal, Shilpi; Sarma, Parishmita; Bora, Debajit; Nakane, Takanori; Kawamoto, Akihiro; Kurisu, Genji; Mahanta, Sanjeev Pran; Patra, Abhijit; Ichiyanagi, Kouhei; Sasaki, Toshiyuki; Thakuria, Ranjit
Journal of publication	Crystal Growth & Design
Year of publication	2024
Journal volume	24
Pages of publication	7222 - 7234
a	7.156 ± 0.0003 Å
b	12.5164 ± 0.0005 Å
c	13.2162 ± 0.0006 Å
α	90°
β	99.465 ± 0.002°
γ	90°
Cell volume	1167.62 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0645
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
294770 (current)	2024-09-17	cif/ Updating files of 3000473 Original log message: Releasing structure 3000473 into public domain as published material.	3000473.cif
289001	2024-01-10	cif/ Adding structures of 3000473 via cif-deposit CGI script.	3000473.cif