Crystallography Open Database

Information card for entry 7020704

7020703 << 7020704 >> 7020705

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Coordinates	7020704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 B Cl Fe Zr
Calculated formula	C20 H22 B Cl Fe Zr
SMILES	[Zr]123456789(Cl)([H][BH]([H]1)[c]1%10[cH]%11[Fe]%12%13%14%15%16%171([cH]%10[cH]%12[cH]%11%13)[cH]1[cH]%14[cH]%15[cH]%16[cH]%171)([cH]1[cH]3[cH]4[cH]5[cH]61)[cH]1[cH]7[cH]8[cH]9[cH]21
Title of publication	Ferrocenyl(trihydro)borates: building blocks for the synthesis of heterooligonuclear metallocene complexes.
Authors of publication	Reichert, Adelina; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	3
Pages of publication	688 - 694
a	7.7184 ± 0.0006 Å
b	12.6232 ± 0.0007 Å
c	18.4245 ± 0.0014 Å
α	90°
β	91.13 ± 0.006°
γ	90°
Cell volume	1794.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0388
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179912 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/07.	7020704.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	7020704.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7020704.cif
73645	2013-02-20	cif/ Adding structures of 7020704, 7020705, 7020706, 7020707, 7020708, 7020709 via cif-deposit CGI script.	7020704.cif