Crystallography Open Database

Information card for entry 4116350

Preview

Coordinates	4116350.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-Fused
Formula	C44 H27 Br N4
Calculated formula	C44 H27 Br N4
Title of publication	"N-Fused Porphyrin" from N-Confused Porphyrin
Authors of publication	Hiroyuki Furuta; Tomoya Ishizuka; Atsuhiro Osuka; Takuji Ogawa
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	2945 - 2946
a	21.119 ± 0.003 Å
b	12.021 ± 0.004 Å
c	12.901 ± 0.003 Å
α	90°
β	94°
γ	90 ± 1°
Cell volume	3267.2 ± 1.4 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.065
Weighted residual factors for all reflections	0.04
Weighted residual factors for significantly intense reflections	0
Weighted residual factors for all reflections included in the refinement	0.04
Goodness-of-fit parameter for all reflections	1.689
Goodness-of-fit parameter for all reflections included in the refinement	1.69
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116350.cif
70962	2013-01-12	cif/ Adding structures of 4116350 via cif-deposit CGI script.	4116350.cif