Crystallography Open Database

Information card for entry 1505990

Preview

Coordinates	1505990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 Cl N2 Na Ni O13
Calculated formula	C30 H32 Cl N2 Na Ni O13
SMILES	[Ni]123[O]4[Na]56([O]1c1c7[O]5CCOCCOc5ccccc5OCCOCC[O]6c5c4c(C=[N]2CC[N]3=Cc1ccc7)ccc5)(OCl(=O)(=O)=O)[OH2]
Title of publication	Synthesis of a [2]rotaxane incorporating a Ni(II)-salen moiety: evidence of ring-opening-and-closing protocol.
Authors of publication	Yoon, Il; Narita, Mamiko; Goto, Midori; Shimizu, Toshimi; Asakawa, Masumi
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	11
Pages of publication	2341 - 2344
a	12.1529 ± 0.001 Å
b	30.119 ± 0.003 Å
c	9.3248 ± 0.0008 Å
α	90°
β	112.56°
γ	90°
Cell volume	3152 ± 0.5 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505990.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505990.cif
47909	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505990, 1505991, 1505992 via cif-deposit CGI script.	1505990.cif