Crystallography Open Database

Information card for entry 7213474

Preview

Coordinates	7213474.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H38 B Fe N O2
Calculated formula	C40 H38 B Fe N O2
SMILES	[Fe]12345678([c]9(B%10OC(C(O%10)(c%10ccccc%10)c%10ccccc%10)(c%10ccccc%10)c%10ccccc%10)[cH]1[cH]2[cH]3[c]49[C@H](C)N(C)C)[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	9.866 ± 0.002 Å
b	13.168 ± 0.003 Å
c	11.968 ± 0.002 Å
α	90°
β	92.55 ± 0.03°
γ	90°
Cell volume	1553.3 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.031
Weighted residual factors for all reflections	0.0728
Weighted residual factors for significantly intense reflections	0.0707
Goodness-of-fit parameter for all reflections	1.036
Goodness-of-fit parameter for significantly intense reflections	1.048
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.	7213474.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.	7213474.cif
96307	2014-01-29	cif/ Adding structures of 7213473, 7213474, 7213475, 7213476, 7213477 via cif-deposit CGI script.	7213474.cif