Crystallography Open Database

Information card for entry 1503155

Preview

Coordinates	1503155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H37 N4 Ni O4
Calculated formula	C42 H37 N4 Ni O4
SMILES	[Ni]123[N](c4c([N]1=Cc1cccc(C(=O)Nc5c6[C@@H](C)CCc6ccc5)c1O2)cccc4)=Cc1cccc(c1O3)C(=O)Nc1cccc2c1[C@H](CC2)C.[Ni]123[N](c4c([N]1=Cc1cccc(C(=O)Nc5c6[C@H](C)CCc6ccc5)c1O2)cccc4)=Cc1cccc(c1O3)C(=O)Nc1cccc2c1[C@@H](CC2)C
Title of publication	Minimalist end groups for control of absolute helicity in salen- and salophen-based metallofoldamers.
Authors of publication	Dong, Zhenzhen; Plampin, 3rd, James N; Yap, Glenn P. A.; Fox, Joseph M.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	18
Pages of publication	4002 - 4005
a	11.937 ± 0.004 Å
b	14.935 ± 0.004 Å
c	19.399 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3458.4 ± 1.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	1503155.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503155.cif
37046	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503155 via cif-deposit CGI script.	1503155.cif