Crystallography Open Database

Information card for entry 1505005

Preview

Coordinates	1505005.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	imido-di(3,3'-di(2,4,6-triethylphenyl)-1,1'-binaphthyl-2,2'-dioxy-phosphate) mono-hydrate acetonitrile solute
Formula	C90 H91 N2 O7 P2
Calculated formula	C90 H91 N2 O7 P2
SMILES	CCc1cc(CC)cc(c1c1cc2ccccc2c2c1OP(=O)(Oc1c2c2ccccc2cc1c1c(CC)cc(cc1CC)CC)N=P1(O)Oc2c(cc3c(c2c2c(O1)c(cc1c2cccc1)c1c(CC)cc(cc1CC)CC)cccc3)c1c(CC)cc(cc1CC)CC)CC.CC#N.O
Title of publication	Asymmetric spiroacetalization catalysed by confined Brønsted acids.
Authors of publication	Čorić, Ilija; List, Benjamin
Journal of publication	Nature
Year of publication	2012
Journal volume	483
Journal issue	7389
Pages of publication	315 - 319
a	15.4764 ± 0.0013 Å
b	16.426 ± 0.002 Å
c	30.614 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7782.5 ± 1.3 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.1271
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.165
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1505005.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505005.cif
44788	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505005 via cif-deposit CGI script.	1505005.cif