Crystallography Open Database

Information card for entry 3000476

Preview

Coordinates	3000476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H10 N4 O2
Calculated formula	C20 H10 N4 O2.005
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	3.7388 ± 0.0002 Å
b	11.9046 ± 0.0005 Å
c	40.4205 ± 0.0019 Å
α	90°
β	92.318 ± 0.005°
γ	90°
Cell volume	1797.6 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2474
Weighted residual factors for significantly intense reflections	0.4468
Goodness-of-fit parameter for all reflections included in the refinement	1.667
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.812 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
294773 (current)	2024-09-17	cif/ Updating files of 3000476 Original log message: Releasing structure 3000476 into public domain as published material.	3000476.cif
289004	2024-01-10	cif/ Adding structures of 3000476 via cif-deposit CGI script.	3000476.cif