Crystallography Open Database

Information card for entry 7117966

Preview

Coordinates	7117966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83.7 H97.7 Cl0.6 N11.7 O12
Calculated formula	C83.7 H97.7 Cl0.6 N11.7 O12
Title of publication	Bis-urea macrocycles with a deep cavity
Authors of publication	Guobao Huang; Zhenfeng He; Chen-Xi Cai; Fangfang Pan; Dingqiao Yang; Kari Rissanen; Wei Jiang
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15490
a	11.6914 ± 0.0004 Å
b	13.3995 ± 0.0003 Å
c	13.6649 ± 0.0005 Å
α	105.227 ± 0.003°
β	99.554 ± 0.003°
γ	102.607 ± 0.002°
Cell volume	1958.27 ± 0.12 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0741
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1987
Weighted residual factors for all reflections included in the refinement	0.2084
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	7117966.cif
169192	2015-10-20	cif/ Adding structures of 7117966, 7117967, 7117968, 7117969 via cif-deposit CGI script.	7117966.cif