Crystallography Open Database

Information card for entry 4502994

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Structure parameters

Chemical name	N-(2-cyanophenyl)-2-hydroxy-1-naphthaldimine
Formula	C18 H12 N2 O
Calculated formula	C18 H12 N2 O
SMILES	Oc1c(c2c(cc1)cccc2)/C=N/c1c(cccc1)C#N
Title of publication	Solvent-Free Polymorphism Control in a Covalent Mechanochemical Reaction
Authors of publication	Cinčić, Dominik; Brekalo, Ivana; Kaitner, Branko
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	1
Pages of publication	44
a	12.7255 ± 0.0011 Å
b	26.833 ± 0.002 Å
c	3.8938 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1329.59 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1121
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4502994.cif
179560	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/29.	4502994.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502994.cif
37815	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502994, 4502995, 4502996, 4502997 via cif-deposit CGI script.	4502994.cif