Crystallography Open Database

Information card for entry 4067595

Preview

Coordinates	4067595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H66 N6 O Zr
Calculated formula	C45 H66 N6 O Zr
SMILES	[Zr]12(Oc3ccc(cc3)C(C)(C)C)(N(C(=CN1c1c(cccc1C)C)N(C)C)c1c(cccc1C)C)[N](C1CCCCC1)=C(N2C1CCCCC1)N(C)C
Title of publication	Highly Reactive Metal−Nitrogen Bond Induced C−H Bond Activation and Azametallacycle Formation
Authors of publication	Panda, Tarun K.; Tsurugi, Hayato; Pal, Kuntal; Kaneko, Hiroshi; Mashima, Kazushi
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	1
Pages of publication	34
a	20.765 ± 0.005 Å
b	23.86 ± 0.005 Å
c	17.854 ± 0.005 Å
α	90°
β	104.178 ± 0.005°
γ	90°
Cell volume	8576 ± 4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178566 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/75.	4067595.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067595.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067595.cif
34239	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067589, 4067590, 4067591, 4067592, 4067593, 4067594, 4067595 via cif-deposit CGI script.	4067595.cif