Crystallography Open Database

Information card for entry 4070623

Preview

Coordinates	4070623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 N8 Zr2
Calculated formula	C30 H48 N8 Zr2
SMILES	[Zr]123456789([N]%10%11[Zr]%12([N]%131[C]6(=[CH]7[CH]8=[CH]9%13)C(C)(C)c1n%12ccc1)(n1c(C(C)(C)[C]2%10=[CH]3[CH]4=[CH]5%11)ccc1)(N(C)C)N(C)C)(N(C)C)N(C)C
Title of publication	Group-4 Dipyrrolylmethane Complexes in Intramolecular Olefin Hydroamination
Authors of publication	Majumder, Supriyo; Odom, Aaron L.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	6
Pages of publication	1174
a	10.892 ± 0.003 Å
b	16.012 ± 0.004 Å
c	18.471 ± 0.005 Å
α	90°
β	100.392 ± 0.005°
γ	90°
Cell volume	3168.6 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
178595 (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 4/07/06.	4070623.cif
176810	2016-02-21	cif/4 Fixing Z values and formulae	4070623.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070623.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070623.cif
42601	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070623 via cif-deposit CGI script.	4070623.cif