Crystallography Open Database

Information card for entry 1508458

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Structure parameters

Formula	C36 H42 N6 O8
Calculated formula	C36 H42 N6 O8
SMILES	O(C1C(=C(C#N)C#N)C=C(OCCOC(=O)C2CC([N](=O)C(C2)(C)C)(C)C)C(C=1)=C(C#N)C#N)CCOC(=O)C1CC([N](=O)C(C1)(C)C)(C)C
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	9.143 ± 0.003 Å
b	19.352 ± 0.005 Å
c	10.894 ± 0.003 Å
α	90°
β	106.286 ± 0.005°
γ	90°
Cell volume	1850.2 ± 0.9 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/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.298
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508458.cif
176729	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.	1508458.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508458.cif
69284	2012-12-07	cif/ Adding structures of 1508458 via cif-deposit CGI script.	1508458.cif