Crystallography Open Database

Information card for entry 1504714

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Structure parameters

Formula	C17 H14 N2
Calculated formula	C17 H14 N2
SMILES	N#CC(CC(c1ccccc1)c1ccccc1)C#N
Title of publication	Photochemical monoalkylation of propanedinitrile by electron-rich alkenes.
Authors of publication	Ohashi, Maki; Nakatani, Keisuke; Maeda, Hajime; Mizuno, Kazuhiko
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	13
Pages of publication	2741 - 2743
a	6.883 ± 0.0008 Å
b	23.231 ± 0.003 Å
c	9.5793 ± 0.0013 Å
α	90°
β	112.639 ± 0.003°
γ	90°
Cell volume	1413.7 ± 0.3 Å³
Cell temperature	296.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.18
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.	1504714.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504714.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504714.cif
42308	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504714 via cif-deposit CGI script.	1504714.cif