Crystallography Open Database

Information card for entry 4071994

4071993 << 4071994 >> 4071995

Preview

Coordinates	4071994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H62 B3 Mn3 N18 O13
Calculated formula	C58 H62 B3 Mn3 N18 O13
SMILES	[B]12(n3[n]([Mn](C#[O])(C#[O])(C#[O])([n]4n1ccc4)[n]1n2ccc1)ccc3)c1cc([B]23n4[n]([Mn](C#[O])(C#[O])(C#[O])([n]5n2ccc5)[n]2n3ccc2)ccc4)cc([B]23n4[n]([Mn](C#[O])(C#[O])(C#[O])([n]5n2ccc5)[n]2n3ccc2)ccc4)c1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Di- and Tritopic Poly(pyrazol-1-yl)borate Ligands: Synthesis, Characterization, and Reactivity toward [Mn(CO)5Br]
Authors of publication	Morawitz, Thorsten; Zhang, Fan; Bolte, Michael; Bats, Jan W.; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	19
Pages of publication	5067
a	10.1742 ± 0.0006 Å
b	17.0682 ± 0.001 Å
c	19.9745 ± 0.0012 Å
α	83.934 ± 0.005°
β	89.307 ± 0.005°
γ	83.283 ± 0.005°
Cell volume	3425.6 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1054
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1916
Weighted residual factors for all reflections included in the refinement	0.2105
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178608 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/19.	4071994.cif
132087	2015-02-19	cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'.	4071994.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4071994.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071994.cif
44162	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071985, 4071986, 4071987, 4071988, 4071989, 4071990, 4071991, 4071992, 4071993, 4071994 via cif-deposit CGI script.	4071994.cif