Crystallography Open Database

Information card for entry 2102191

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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	11.571 ± 0.002 Å
b	12.258 ± 0.003 Å
c	7.868 ± 0.002 Å
α	90°
β	90.11 ± 0.03°
γ	90°
Cell volume	1116 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0737
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for all reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections	4.016
Goodness-of-fit parameter for all reflections included in the refinement	4.016
Diffraction radiation probe	neutron
Diffraction radiation type	PulsedneutronsatISIS,UK
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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