Crystallography Open Database

Information card for entry 2012472

2012471 << 2012472 >> 2012473

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Structure parameters

Chemical name	triferrocenylboroxine
Formula	C30 H27 B3 Fe3 O3
Calculated formula	C30 H27 B3 Fe3 O3
SMILES	B1(OB(OB(O1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[c]12[cH]3[cH]4[Fe]5678913([cH]1[cH]5[cH]6[cH]7[cH]81)[cH]4[cH]29)[c]12[cH]3[cH]4[cH]5[Fe]6789134([cH]1[cH]6[cH]7[cH]9[cH]81)[cH]25
Title of publication	Isomorphism and phase transition in~triferrocenylboroxine and triferrocenylborazine
Authors of publication	Bats, Jan W.; Ma, Kuangbiao; Wagner, Matthias
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	2
Pages of publication	m129 - m132
a	17.643 ± 0.004 Å
b	14.466 ± 0.002 Å
c	10.481 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2675 ± 1 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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