Crystallography Open Database

Information card for entry 4132575

Preview

Coordinates	4132575.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H45 N2 O4 P
Calculated formula	C43 H45 N2 O4 P
SMILES	P1(Oc2c(O1)c1c(c3c2cccc3)cccc1)C(=C1N(c2c(cc(cc2C)C)C)C(=O)C(C(=O)N1c1c(cc(cc1C)C)C)(C)C)C(C)(C)C
Title of publication	A Room-Temperature-Stable Phosphanorcaradiene.
Authors of publication	Liu, Liu Leo; Zhou, Jiliang; Andrews, Ryan; Stephan, Douglas W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	24
Pages of publication	7466 - 7470
a	9.8219 ± 0.0011 Å
b	13.2831 ± 0.0016 Å
c	14.8369 ± 0.0018 Å
α	99.452 ± 0.004°
β	103.114 ± 0.003°
γ	95.605 ± 0.004°
Cell volume	1841.2 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0917
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
256620 (current)	2020-09-22	cif/4 Fixing some Z values and formulae	4132575.cif
242528	2019-11-26	cif/ Adding structures of 4132574, 4132575, 4132576, 4132577 via cif-deposit CGI script.	4132575.cif