Crystallography Open Database

Information card for entry 4109594

Preview

Coordinates	4109594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H29 B N2 O3
Calculated formula	C32 H29 B N2 O3
SMILES	[B]1(n2c(Cc3ccccc3)ccc2C(=c2[n]1c(cc2)Cc1ccccc1)c1ccccc1)(O)OC(=O)CC
Title of publication	Synthesis and Characterization of meso-Triarylsubporphyrins
Authors of publication	Yuichi Takeuchi; Atsushi Matsuda; Nagao Kobayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8271 - 8281
a	10.057 ± 0.003 Å
b	28.505 ± 0.009 Å
c	9.464 ± 0.002 Å
α	90°
β	108.676 ± 0.005°
γ	90°
Cell volume	2570.2 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0881
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1604
Goodness-of-fit parameter for all reflections included in the refinement	1.194
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
178841 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/95.	4109594.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109594.cif
58371	2012-05-28	cif/ Adding structures of 4109594 via cif-deposit CGI script.	4109594.cif