Crystallography Open Database

Information card for entry 2102187

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Structure parameters

Common name	DCNP
Formula	C13 H10 N4
Calculated formula	C13 H10 N4
SMILES	N#CC(=C/C1=NN(CC1)c1ccccc1)/C#N
Title of publication	Quantitative analysis of hydrogen bonding and atomic thermal motion in the organic non-linear optical material DCNP using X-ray and neutron diffraction
Authors of publication	Cole, Jacqueline M.; Wilson, Chick C.; Howard, Judith A. K.; Cruickshank, Frank R.
Journal of publication	Acta Crystallographica Section B
Year of publication	2000
Journal volume	56
Journal issue	6
Pages of publication	1085 - 1093
a	11.5945 ± 0.0003 Å
b	12.2912 ± 0.0004 Å
c	7.8944 ± 0.0002 Å
α	90°
β	90.018 ± 0.001°
γ	90°
Cell volume	1125.03 ± 0.05 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for all reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections	1.158
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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