Crystallography Open Database

Information card for entry 4022941

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Structure parameters

Formula	C56 H82 Cl2 N4
Calculated formula	C56 H82 Cl2 N4
SMILES	[Cl-].N(C=[NH+]c1c(cccc1C(C)C)C(C)C)(CC=C)c1c(cccc1C(C)C)C(C)C
Title of publication	Intramolecular "Hydroiminiumation and -amidiniumation" of Alkenes: A Convenient, Flexible, and Scalable Route to Cyclic Iminium and Imidazolinium Salts
Authors of publication	Rodolphe Jazzar; Jean-Baptiste Bourg; Rian D. Dewhurst; Bruno Donnadieu; Guy Bertrand
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	3492 - 3499
a	20.6299 ± 0.0018 Å
b	19.1236 ± 0.0017 Å
c	13.9795 ± 0.0012 Å
α	90°
β	108.259 ± 0.001°
γ	90°
Cell volume	5237.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1462
Weighted residual factors for all reflections included in the refinement	0.1522
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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