Crystallography Open Database

Information card for entry 1505575

Preview

Coordinates	1505575.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ru-calix
Formula	C47 H40 N2 Ru
Calculated formula	C47 H40 N2 Ru
SMILES	c1(ccccc1)C1(c2ccccc2)c2ccc(C(C)(C)c3ccc(C(c4ccccc4)(c4ccccc4)[c]45[cH]6[cH]7[cH]8[cH]4[Ru]49%10%115678[c]51[cH]4[cH]9[cH]%10[cH]%115)[nH]3)[nH]2
Title of publication	ansa-Metallocene-based cyclic[2]pyrroles.
Authors of publication	Ramakrishnan, S.; Srinivasan, Alagar
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	23
Pages of publication	4769 - 4772
a	17.9925 ± 0.0012 Å
b	10.1572 ± 0.0006 Å
c	19.0746 ± 0.0013 Å
α	90°
β	90.827 ± 0.002°
γ	90°
Cell volume	3485.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1264
Residual factor for significantly intense reflections	0.1084
Weighted residual factors for significantly intense reflections	0.2581
Weighted residual factors for all reflections included in the refinement	0.2717
Goodness-of-fit parameter for all reflections included in the refinement	1.315
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.	1505575.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505575.cif
45744	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505575 via cif-deposit CGI script.	1505575.cif