Crystallography Open Database

Information card for entry 4102518

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Structure parameters

Formula	C20 H22 N2
Calculated formula	C20 H22 N2
SMILES	N#Cc1cc2c(ccc1C#N)c(cc2C(C)(C)C)C(C)(C)C
Title of publication	Azulenocyanine: A New Family of Phthalocyanines with Intense Near-IR Absorption
Authors of publication	Atsuya Muranaka; Mitsuhiro Yonehara; Masanobu Uchiyama
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	7844 - 7845
a	28.618 ± 0.011 Å
b	8.227 ± 0.003 Å
c	14.935 ± 0.006 Å
α	90°
β	113.601 ± 0.008°
γ	90°
Cell volume	3222 ± 2 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0719
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.1451
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4102518.cif
178771	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/25.	4102518.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102518.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102518.cif
25399	2011-09-11	../uploads/cif-deposit/cod/cif Adding structures of 4102518 via cif-deposit CGI script.	4102518.cif