Crystallography Open Database

Information card for entry 1505868

Preview

Coordinates	1505868.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Richards
Formula	C42 H36 Co N2 O0.5
Calculated formula	C42 H36 Co N2 O0.5
SMILES	O.[C]12(=[C]3([C]4(=[C]1(c1ccccc1)[Co]1567234[cH]2[cH]1[cH]5[cH]6[c]72c1cnccc1N1CCCC1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	A metallocene-pyrrolidinopyridine nucleophilic catalyst for asymmetric synthesis.
Authors of publication	Nguyen, Huy V.; Butler, David C. D.; Richards, Christopher J.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	4
Pages of publication	769 - 772
a	18.5614 ± 0.0003 Å
b	34.2968 ± 0.0008 Å
c	10.4254 ± 0.0002 Å
α	90°
β	107.776 ± 0.001°
γ	90°
Cell volume	6319.9 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505868.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505868.cif
47806	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505868 via cif-deposit CGI script.	1505868.cif