Crystallography Open Database

Information card for entry 7052661

Preview

Coordinates	7052661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H62 N4 O2
Calculated formula	C49 H62 N4 O2
Title of publication	Facile synthesis of a B,D-tetradehydrocorrin and rearrangement to bacteriochlorins
Authors of publication	Aravindu, Kunche; Krayer, Michael; Kim, Han-Je; Lindsey, Jonathan S.
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	7
Pages of publication	1376
a	17.0127 ± 0.0009 Å
b	9.5391 ± 0.0005 Å
c	26.1916 ± 0.0013 Å
α	90°
β	102.583 ± 0.002°
γ	90°
Cell volume	4148.4 ± 0.4 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1499
Residual factor for significantly intense reflections	0.0939
Weighted residual factors for significantly intense reflections	0.249
Weighted residual factors for all reflections included in the refinement	0.2866
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
180080 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/26.	7052661.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052661.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052661.cif
23719	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7052661 via cif-deposit CGI script.	7052661.cif