Crystallography Open Database

Information card for entry 4114329

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Structure parameters

Formula	C21 H16 N2 O
Calculated formula	C21 H14 N2 O
SMILES	O=C(Nc1cccc2ccccc12)Nc1cccc2ccccc12
Title of publication	Ground-State Conformational Equilibrium and Photochemical Behavior of Syn and Anti N,N'-Dimethyl-N,N'-di-1-naphthylurea Protophanes
Authors of publication	Todd L. Kurth; Frederick D. Lewis
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	13760 - 13767
a	4.58 ± 0.02 Å
b	11.27 ± 0.03 Å
c	14.71 ± 0.05 Å
α	90 ± 0.007°
β	91.3 ± 0.8°
γ	90°
Cell volume	759 ± 5 Å³
Cell temperature	153.2 K
Ambient diffraction temperature	153.2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1961
Residual factor for significantly intense reflections	0.149
Weighted residual factors for all reflections	0.275
Goodness-of-fit parameter for all reflections	9.503
Goodness-of-fit parameter for all reflections included in the refinement	9.5
Diffraction radiation wavelength	0.70932 Å
Diffraction radiation type	synchrotron
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.	4114329.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114329.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114329.cif
67626	2012-10-01	cif/ Adding structures of 4114329 via cif-deposit CGI script.	4114329.cif