Crystallography Open Database

Information card for entry 3000475

Preview

Coordinates	3000475.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H8 N O2
Calculated formula	C9 H8 N O2
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	4.6343 ± 0.0008 Å
b	7.5342 ± 0.0012 Å
c	12.9284 ± 0.0019 Å
α	74.649 ± 0.007°
β	84.853 ± 0.009°
γ	78.442 ± 0.007°
Cell volume	426.15 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1205
Residual factor for significantly intense reflections	0.0959
Weighted residual factors for significantly intense reflections	0.2574
Weighted residual factors for all reflections included in the refinement	0.2851
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
294772 (current)	2024-09-17	cif/ Updating files of 3000475 Original log message: Releasing structure 3000475 into public domain as published material.	3000475.cif
289003	2024-01-10	cif/ Adding structures of 3000475 via cif-deposit CGI script.	3000475.cif