Crystallography Open Database

Information card for entry 4310903

Preview

Coordinates	4310903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H36 Br N3 O8
Calculated formula	C18 H36 Br N3 O7.8
Title of publication	A Systematic Evaluation of Molecular Recognition Phenomena. 4. Selective Binding of Dicarboxylic Acids to Hexaazamacrocyclic Ligands Based on Molecular Flexibility
Authors of publication	Carmen Anda; Antoni Llobet; Arthur E. Martell; Joseph Reibenspies; Emanuela Berni; Xavier Solans
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	2793 - 2802
a	10.46 ± 0.005 Å
b	11.65 ± 0.005 Å
c	12.115 ± 0.006 Å
α	74.22 ± 0.02°
β	65.17 ± 0.01°
γ	68.07 ± 0.01°
Cell volume	1231.2 ± 1 Å³
Cell temperature	162 ± 2 K
Ambient diffraction temperature	162 ± 2 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	0.1025
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1605
Weighted residual factors for all reflections included in the refinement	0.2092
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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