Crystallography Open Database

Information card for entry 7112852

Preview

Coordinates	7112852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H79 B3 F12 N7 O6 P
Calculated formula	C84 H79 B3 F12 N7 O6 P
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	12.3798 ± 0.0013 Å
b	15.9613 ± 0.0015 Å
c	19.3185 ± 0.0017 Å
α	90°
β	102.479 ± 0.003°
γ	90°
Cell volume	3727.1 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2206
Residual factor for significantly intense reflections	0.0909
Weighted residual factors for significantly intense reflections	0.1916
Weighted residual factors for all reflections included in the refinement	0.2641
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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