Crystallography Open Database

Information card for entry 4021422

Preview

Coordinates	4021422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65.4 H76.1 N10.7 O12
Calculated formula	C65.4 H76.1 N10.7 O12
Title of publication	N-Salicylideneanilines: Tautomers for Formation of Hydrogen-Bonded Capsules, Clefts, and Chains
Authors of publication	Marc Sauer; Charles Yeung; Jonathan H. Chong; Brian O. Patrick; Mark J. MacLachlan
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	775 - 788
a	12.825 ± 0.004 Å
b	13.091 ± 0.004 Å
c	20.892 ± 0.005 Å
α	106.189 ± 0.009°
β	102.618 ± 0.009°
γ	93.606 ± 0.008°
Cell volume	3258.3 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2421
Residual factor for significantly intense reflections	0.1353
Weighted residual factors for significantly intense reflections	0.3417
Weighted residual factors for all reflections included in the refinement	0.3923
Goodness-of-fit parameter for all reflections included in the refinement	1.165
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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