Crystallography Open Database

Information card for entry 1100463

Preview

Coordinates	1100463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H10 I N3
Calculated formula	C8 H10 I N3
Title of publication	Crystal and Electronic Structure of Stable Nitrenium Ions. A Comparison with Structurally Related Carbenes
Authors of publication	Boche, Gernot; Andrews, Phil; Harms, Klaus; Marsch, Michael; Rangappa, Kanchugarakoppal S.; Schimeczek, Michael; Willeke, Christoph
Journal of publication	Journal of the American Chemical Society
Year of publication	1996
Journal volume	118
Pages of publication	4925 - 4930
a	8.973 ± 0.001 Å
b	6.542 ± 0.001 Å
c	17.092 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1003.32 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.027
Weighted residual factors for all reflections	0.0815
Weighted residual factors for significantly intense reflections	0.0732
Goodness-of-fit parameter for all reflections	1.048
Goodness-of-fit parameter for significantly intense reflections	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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