Crystallography Open Database

Information card for entry 1508197

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Structure parameters

Formula	C62 H50 N O2 P
Calculated formula	C62 H50 N O2 P
SMILES	C(c1c(cccc1)P(c1ccccc1)c1ccccc1)[N+](C)(C)C.c1(c(c(cc2ccccc12)c1cc2ccccc2cc1)O)c1c(c(cc2ccccc12)c1cc2ccccc2cc1)[O-]
Title of publication	Ion-paired chiral ligands for asymmetric palladium catalysis.
Authors of publication	Ohmatsu, Kohsuke; Ito, Mitsunori; Kunieda, Tomoatsu; Ooi, Takashi
Journal of publication	Nature chemistry
Year of publication	2012
Journal volume	4
Journal issue	6
Pages of publication	473 - 477
a	10.736 ± 0.002 Å
b	13.918 ± 0.003 Å
c	17.475 ± 0.003 Å
α	67.825 ± 0.004°
β	89.276 ± 0.004°
γ	73.543 ± 0.004°
Cell volume	2305.9 ± 0.8 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0887
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.169
Weighted residual factors for all reflections included in the refinement	0.1896
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508197.cif
176729	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.	1508197.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508197.cif
62743	2012-07-09	cif/ Adding structures of 1508197 via cif-deposit CGI script.	1508197.cif