Crystallography Open Database

Information card for entry 4037564

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Coordinates	4037564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H80 N12 O8
Calculated formula	C56 H80 N12 O8
Title of publication	Azacalixquinarenes: From Canonical to (Poly-)Zwitterionic Macrocycles.
Authors of publication	Pascal, Simon; Lavaud, Lucien; Azarias, Cloé; Varlot, Alexandre; Canard, Gabriel; Giorgi, Michel; Jacquemin, Denis; Siri, Olivier
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	3
Pages of publication	1387 - 1397
a	17.54012 ± 0.00018 Å
b	27.5274 ± 0.0002 Å
c	24.5429 ± 0.0002 Å
α	90°
β	102.616 ± 0.0009°
γ	90°
Cell volume	11564 ± 0.18 Å³
Cell temperature	250 ± 0.1 K
Ambient diffraction temperature	250 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0928
Residual factor for significantly intense reflections	0.0845
Weighted residual factors for significantly intense reflections	0.2597
Weighted residual factors for all reflections included in the refinement	0.274
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
236349 (current)	2019-11-24	cif/ Adding structures of 4037564 via cif-deposit CGI script.	4037564.cif