Crystallography Open Database

Information card for entry 8107101

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Coordinates	8107101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H17 Br Fe
Calculated formula	C26 H17 Br Fe
Title of publication	Crystal structure of 1-ferrocenyl-6-bromopyrene, C26H17BrFe
Authors of publication	Ran, Zhang; Zhong-Hai, Ni
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1071 - 1072
a	30.486 ± 0.01 Å
b	7.497 ± 0.003 Å
c	18.669 ± 0.006 Å
α	90°
β	120.184 ± 0.005°
γ	90°
Cell volume	3688 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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