Crystallography Open Database

Information card for entry 7112851

Preview

Coordinates	7112851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H54 B3 Cl9 F6 N6 O6
Calculated formula	C72 H54 B3 Cl9 F6 N6 O6
Title of publication	Cation recognition and pseudorotaxane formation of tris-dipyrrin BF2 macrocycles.
Authors of publication	Sakamoto, Naoya; Ikeda, Chusaku; Nabeshima, Tatsuya
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	36
Pages of publication	6732 - 6734
a	16.94 ± 0.03 Å
b	20.22 ± 0.04 Å
c	20.85 ± 0.05 Å
α	90°
β	95.87 ± 0.08°
γ	90°
Cell volume	7104 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2535
Residual factor for significantly intense reflections	0.0845
Weighted residual factors for significantly intense reflections	0.191
Weighted residual factors for all reflections included in the refinement	0.2251
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180242 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28.	7112851.cif
112123	2014-04-29	cif/ Adding structures of 7112851, 7112852 via cif-deposit CGI script.	7112851.cif