Crystallography Open Database

Information card for entry 3500021

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Structure parameters

Formula	C11 H7 N
Calculated formula	C11 H7 N
SMILES	N#Cc1c2ccccc2ccc1
Title of publication	1-naphtonitrile
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2014
a	3.9122 ± 0.0002 Å
b	13.604 ± 0.0007 Å
c	7.4016 ± 0.0004 Å
α	90°
β	100.411 ± 0.002°
γ	90°
Cell volume	387.44 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301810 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure.	3500021.cif 3500021.hkl
181860	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7.	3500021.cif 3500021.hkl
180707	2016-04-02	hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3.	3500021.cif 3500021.hkl
176722	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 3.	3500021.cif 3500021.hkl
127489	2014-11-18	cif/ hkl/ Adding structures of 3500021 via cif-deposit CGI script.	3500021.cif 3500021.hkl