Crystallography Open Database

Information card for entry 1518008

Preview

Coordinates	1518008.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	diketone
Formula	C12 H12 N O
Calculated formula	C12 H12 N O
Title of publication	Synthesis and Electronic Structure of Dicyanofulvene-Fused Electron Accepting Molecule Based on a 1,5-Dihydro-s-Indacene Framework.
Authors of publication	Endo, Yasutaka; Hasegawa, Masashi; Matsui, Tamami; Yagi, Hajime; Hino, Shojun; Mazaki, Yasuhiro
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	21
Pages of publication	5608 - 5611
a	4.698 ± 0.002 Å
b	9.524 ± 0.004 Å
c	12.274 ± 0.005 Å
α	107.122 ± 0.005°
β	96.442 ± 0.005°
γ	99.141 ± 0.005°
Cell volume	510.8 ± 0.4 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	0.0666
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1486
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518008.cif
127274	2014-11-12	cif/ Updating files of 1518007, 1518008, 1518009 Original log message: Adding full bibliography for 1518007--1518009.cif.	1518008.cif
125414	2014-10-15	cif/ Adding structures of 1518008 via cif-deposit CGI script.	1518008.cif