Crystallography Open Database

Information card for entry 4067093

Preview

Coordinates	4067093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H120 Cu4 N8 Ti6
Calculated formula	C90 H120 Cu4 N8 Ti6
SMILES	[Cu]1234567[Cu]8([Cu]9([Cu]%10%11%12%13%14([Ti]%15%16%17%18%19%20(N%21[Ti]%22%23%24%25%10([NH]%12%15)([NH]%13[Ti]%10%12%13%15%11%21([N]8%14%16)[c]8([c]%10([c]%12([c]%13([c]%158C)C)C)C)C)[c]8([c]%22([c]%23([c]%24([c]%258C)C)C)C)C)[c]8([c]%17([c]%18([c]%19([c]%208C)C)C)C)C)[C]9#Cc8ccccc8)[N]85[Ti]59%10%11%121(N1[Ti]%13%14%15%1628([NH]6[Ti]268%1731([NH]45)[c]1([c]%17([c]8([c]6([c]21C)C)C)C)C)[c]1([c]%16([c]%15([c]%14([c]%131C)C)C)C)C)[c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C)[C]7#Cc1ccccc1.Cc1ccccc1.c1(ccccc1)C
Title of publication	Cyclopentadienyl and Alkynyl Copper(I) Derivatives with the [{Ti(η5-C5Me5)(μ-NH)}3(μ3-N)] Metalloligand
Authors of publication	Martínez-Espada, Noelia; Mena, Miguel; Mosquera, Marta E. G.; Pérez-Redondo, Adrián; Yélamos, Carlos
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	24
Pages of publication	6732
a	11.3197 ± 0.0015 Å
b	17.216 ± 0.007 Å
c	23.233 ± 0.015 Å
α	90°
β	91.95 ± 0.02°
γ	90°
Cell volume	4525 ± 4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0861
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	0.935
Diffraction radiation probe	x-ray
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
178505 (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 4/06/70.	4067093.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067093.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067093.cif
34079	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067090, 4067091, 4067092, 4067093 via cif-deposit CGI script.	4067093.cif