Crystallography Open Database

Information card for entry 1520057

1520056 << 1520057 >> 1520058

Preview

Coordinates	1520057.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex7
Formula	C53 H54 Cl4 N7 Nb2
Calculated formula	C53 H58 Cl4 N7 Nb2
SMILES	[Nb]12(Cl)(Cl)([Cl][Nb]3(Cl)([N]41[N]23c1c(c2c4cccc2)cccc1)(=NC(C)(C)C)([n]1ccccc1)[n]1ccccc1)(=NC(C)(C)C)[n]1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Reduction of ((t)BuN═)NbCl3(py)2 in a Salt-Free Manner for Generating Nb(IV) Dinuclear Complexes and Their Reactivity toward Benzo[c]cinnoline.
Authors of publication	Saito, Teruhiko; Nishiyama, Haruka; Kawakita, Kento; Nechayev, Michael; Kriegel, Benjamin; Tsurugi, Hayato; Arnold, John; Mashima, Kazushi
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	12
Pages of publication	6004 - 6009
a	9.8238 ± 0.0005 Å
b	14.484 ± 0.0007 Å
c	18.6974 ± 0.0009 Å
α	95.12 ± 0.001°
β	93.115 ± 0.001°
γ	92.248 ± 0.001°
Cell volume	2643.3 ± 0.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
140092 (current)	2015-07-05	cif/ Updating files of 1520054, 1520055, 1520056, 1520057 Original log message: Adding full bibliography for 1520054--1520057.cif.	1520057.cif
137494	2015-05-29	cif/ Adding structures of 1520054, 1520055, 1520056, 1520057 via cif-deposit CGI script.	1520057.cif