Crystallography Open Database

Information card for entry 4116482

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Coordinates	4116482.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 N3
Calculated formula	C30 H24 N6
Title of publication	Side Group Interactions in a Polydiacetylene Single Crystal
Authors of publication	James L. Foley; Lian Li; Daniel J. Sandman; Michael J. Vela; Bruce M. Foxman; Rick Albro; Craig J. Eckhardt
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	7262 - 7263
a	4.93 ± 0.003 Å
b	10.839 ± 0.013 Å
c	12.33 ± 0.01 Å
α	83.41 ± 0.08°
β	84.08 ± 0.07°
γ	83.24 ± 0.08°
Cell volume	647.3 ± 1 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0847
Weighted residual factors for significantly intense reflections	0.1056
Goodness-of-fit parameter for significantly intense reflections	1.1783
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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