Crystallography Open Database

Information card for entry 1519136

1519135 << 1519136 >> 1519137

Preview

Coordinates	1519136.cif

Structure parameters

Formula	C39 H38 B F15 Hf Si2
Calculated formula	C39 H38 B F15 Hf Si2
SMILES	[Hf]123456789([c]%10([cH]1[cH]2[c]3([Si](C)(C)C)[cH]4%10)[Si](C)(C)C)([cH]1[cH]5[cH]6[cH]7[c]9([cH]81)C)(C)C.Fc1c([B](C)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F
Title of publication	C13H27HfSi2, C19H3BF15, C7H8
Authors of publication	Bochmann, Manfred; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1994
Pages of publication	1200
a	11.289 ± 0.007 Å
b	12.891 ± 0.008 Å
c	14.531 ± 0.008 Å
α	95.06 ± 0.04°
β	95.64 ± 0.05°
γ	105.5 ± 0.03°
Cell volume	2013 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519136.cif
135448	2015-04-30	cif/ Adding structures of 1519136 via cif-deposit CGI script.	1519136.cif