Crystallography Open Database

Information card for entry 4025156

Preview

Coordinates	4025156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H29 N2 O P S
Calculated formula	C41 H29 N2 O P S
SMILES	c12c3CCCc4c(P2(=S)c2ccccc2)cc2C=CC(n42)=C(c2oc(C(=C4n3c(c1)C=C4)c1ccccc1)cc2)c1ccccc1
Title of publication	Synthesis and Reactions of Phosphaporphyrins: Reconstruction of π-Skeleton Triggered by Oxygenation of a Core Phosphorus Atom
Authors of publication	Takashi Nakabuchi; Makoto Nakashima; Shinya Fujishige; Haruyuki Nakano; Yoshihiro Matano; Hiroshi Imahori
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	375 - 389
a	8.6897 ± 0.0014 Å
b	19.734 ± 0.003 Å
c	9.1977 ± 0.0015 Å
α	90°
β	94.59 ± 0.001°
γ	90°
Cell volume	1572.2 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178430 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/51.	4025156.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025156.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025156.cif
10928	2011-02-14	../uploads/cif-deposit/cod/cif Adding structures of 4025156 via cif-deposit CGI script.	4025156.cif