Crystallography Open Database

Information card for entry 7213473

Preview

Coordinates	7213473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 B Fe N O2
Calculated formula	C14 H20 B Fe N O2
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[c]49[C@H](C)N(C)C)B(O)O)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Crystal structures of 2-(N,N-dimethylaminoalkyl)ferroceneboronic acids and their diol derivatives. The quest for a B‒N intramolecular bond in the solid state
Authors of publication	Norrild, Jens Chr.; Søtofte, Inger
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2001
Journal issue	5
Pages of publication	727
a	7.2501 ± 0.0015 Å
b	16.807 ± 0.003 Å
c	23.309 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2840.3 ± 1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1659
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for all reflections	0.1143
Weighted residual factors for significantly intense reflections	0.0921
Goodness-of-fit parameter for all reflections	0.93
Goodness-of-fit parameter for significantly intense reflections	1.059
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
180465 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/34.	7213473.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7213473.cif
96307	2014-01-29	cif/ Adding structures of 7213473, 7213474, 7213475, 7213476, 7213477 via cif-deposit CGI script.	7213473.cif