Crystallography Open Database

Information card for entry 4309592

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Coordinates	4309592.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6-carbaphosphatrane
Formula	C34 H43 O3 P
Calculated formula	C34 H43 O3 P
SMILES	P123OCc4c(C3(c3c(CO1)ccc(c3)C(C)(C)C)c1c(CO2)ccc(c1)C(C)(C)C)cc(cc4)C(C)(C)C
Title of publication	Solvent-Dependent Crystallization of 1-Hydro-6-carbaphosphatrane and Its Tautomer
Authors of publication	Shin-ya Nakafuji; Junji Kobayashi; Takayuki Kawashima; Michael W. Schmidt
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	6500 - 6502
a	15.22 ± 0.004 Å
b	11.916 ± 0.003 Å
c	17.379 ± 0.004 Å
α	90°
β	103.893 ± 0.0009°
γ	90°
Cell volume	3059.7 ± 1.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1639
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179133 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/95.	4309592.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309592.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309592.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309592.cif