Crystallography Open Database

Information card for entry 1504525

Preview

Coordinates	1504525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H30 N3 P
Calculated formula	C41 H30 N3 P
SMILES	p1(c2=Cc3nc(=C(c4[nH]c(C(=c5nc(C=c1c1c2CCC1)cc5)c1ccccc1)cc4)c1ccccc1)cc3)c1ccccc1
Title of publication	Monophosphaporphyrins: oxidative pi-extension at the peripherally fused carbocycle of the phosphaporphyrin ring.
Authors of publication	Matano, Yoshihiro; Nakashima, Makoto; Nakabuchi, Takashi; Imahori, Hiroshi; Fujishige, Shinya; Nakano, Haruyuki
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	4
Pages of publication	553 - 556
a	17.924 ± 0.004 Å
b	8.0399 ± 0.0016 Å
c	21.091 ± 0.004 Å
α	90°
β	103.35 ± 0.004°
γ	90°
Cell volume	2957.2 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1019
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504525.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504525.cif
42140	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504525 via cif-deposit CGI script.	1504525.cif