Crystallography Open Database

Information card for entry 4101679

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Coordinates	4101679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H82 B2 Fe N12
Calculated formula	C72 H82 B2 Fe N12
Title of publication	Magnetic observation of anion binding in iron coordination complexes: toward spin-switching chemosensors.
Authors of publication	Ni, Zhaoping; Shores, Matthew P
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Journal issue	1
Pages of publication	32 - 33
a	25.4833 ± 0.0007 Å
b	11.1536 ± 0.0003 Å
c	24.7455 ± 0.0007 Å
α	90°
β	113.466 ± 0.001°
γ	90°
Cell volume	6451.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.194
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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