Crystallography Open Database

Information card for entry 1508460

Preview

Coordinates	1508460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 N6 O8
Calculated formula	C40 H42 N6 O8
SMILES	O(C1C(=C(C#N)C#N)C=C(OCCOC(=O)C2=CC([N](=O)C2(C)C)(C)C)C(=C(C#N)C#N)C=1)CCOC(=O)C1=CC([N](=O)C1(C)C)(C)C.c1ccccc1
Title of publication	Single-Component Charge-Transfer Crystals Based on Spin-Carrying TCNQ (7,7,8,8-Tetracyanoquinodimethane) Derivatives
Authors of publication	Suzuki, Hideto; Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shinichi
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	2
Pages of publication	662 - 668
a	12 ± 0.004 Å
b	6.72 ± 0.0019 Å
c	24.4 ± 0.007 Å
α	90°
β	92.21 ± 0.006°
γ	90°
Cell volume	1966.2 ± 1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for all reflections included in the refinement	0.1763
Goodness-of-fit parameter for all reflections included in the refinement	0.876
Diffraction radiation wavelength	0.71075 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.	1508460.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508460.cif
69286	2012-12-07	cif/ Adding structures of 1508460 via cif-deposit CGI script.	1508460.cif