Crystallography Open Database

Information card for entry 7117969

Preview

Coordinates	7117969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79.8 H95.6 Cl2.8 N4 O15.2
Calculated formula	C79.8 H95.6 Cl2.8 N4 O15.2
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	12.4884 ± 0.0007 Å
b	17.1551 ± 0.0009 Å
c	17.3844 ± 0.0008 Å
α	90°
β	96.545 ± 0.004°
γ	90°
Cell volume	3700.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1186
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.1857
Weighted residual factors for all reflections included in the refinement	0.2193
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7117969.cif
169192	2015-10-20	cif/ Adding structures of 7117966, 7117967, 7117968, 7117969 via cif-deposit CGI script.	7117969.cif