Crystallography Open Database

Information card for entry 7036646

Preview

Coordinates	7036646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H41 Cl N2 P2
Calculated formula	C33 H41 Cl N2 P2
SMILES	P(Cl)(P=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)c1ccccc1
Title of publication	From the parent phosphinidene-carbene adduct NHC[double bond, length as m-dash]PH to cationic P4-rings and P2-cycloaddition products.
Authors of publication	Beil, Andreas; Gilliard, Robert J.; Grützmacher, Hansjörg
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	5
Pages of publication	2044 - 2052
a	10.0682 ± 0.0003 Å
b	12.4824 ± 0.0003 Å
c	24.4361 ± 0.0006 Å
α	90°
β	93.057 ± 0.001°
γ	90°
Cell volume	3066.64 ± 0.14 Å³
Cell temperature	102 K
Ambient diffraction temperature	102 K
Number of distinct elements	5
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	0.0513
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176070 (current)	2016-02-05	cif/ Updating files of 7036646, 7036647, 7036648, 7036649, 7036650, 7036651, 7036652, 7036653, 7036654 Original log message: Adding full bibliography for 7036646--7036654.cif.	7036646.cif
158292	2015-09-25	cif/ Adding structures of 7036646, 7036647, 7036648, 7036649, 7036650, 7036651, 7036652, 7036653, 7036654 via cif-deposit CGI script.	7036646.cif