Crystallography Open Database

Information card for entry 8106808

Preview

Coordinates	8106808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 Fe N4
Calculated formula	C17 H14 Fe N4
Title of publication	Crystal structure of 4-(1H-imidazol-1-yl)-6-pyrimidinylferrocene, C17H14FeN4
Authors of publication	Wang, Xin-Ling; Li, Hong-Mei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	141 - 143
a	11.8213 ± 0.0011 Å
b	10.361 ± 0.001 Å
c	11.8552 ± 0.0011 Å
α	90°
β	101.154 ± 0.001°
γ	90°
Cell volume	1424.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0261
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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