Crystallography Open Database

Information card for entry 4116486

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Coordinates	4116486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 N3
Calculated formula	C15 H12 N3
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	4.9052 ± 0.0003 Å
b	10.921 ± 0.001 Å
c	11.833 ± 0.002 Å
α	87.908 ± 0.011°
β	86.45 ± 0.01°
γ	83.132 ± 0.007°
Cell volume	627.86 ± 0.13 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	0.0781
Weighted residual factors for significantly intense reflections	0.1087
Goodness-of-fit parameter for significantly intense reflections	0.976
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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