Crystallography Open Database

Information card for entry 4034165

Preview

Coordinates	4034165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H58 O13
Calculated formula	C56 H58 O13
Title of publication	Synthesis of Cryptophane-223-Type Derivatives with Dual Functionalization.
Authors of publication	Baydoun, Orsola; De Rycke, Nicolas; Léonce, Estelle; Boutin, Céline; Berthault, Patrick; Jeanneau, Erwann; Brotin, Thierry
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	14
Pages of publication	9127 - 9137
a	33.5971 ± 0.0016 Å
b	33.5971 ± 0.0016 Å
c	33.5971 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	37923 ± 3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	3
Space group number	199
Hermann-Mauguin space group symbol	I 21 3
Hall space group symbol	I 2b 2c 3
Residual factor for all reflections	0.1103
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for all reflections	0.1891
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.1891
Goodness-of-fit parameter for all reflections included in the refinement	0.9952
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222715 (current)	2019-11-04	cif/ Adding structures of 4034165 via cif-deposit CGI script.	4034165.cif