Crystallography Open Database

Information card for entry 7055628

Preview

Coordinates	7055628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 N4
Calculated formula	C28 H34 N4
SMILES	c12=CC3=NC(=Cc4c(c(c(C=C5C(CC(=N5)C=c(c(c1C)C)[nH]2)(C)C)[nH]4)C)C)CC3(C)C
Title of publication	Synthesis and photophysical characteristics of 2,3,12,13-tetraalkylbacteriochlorins
Authors of publication	Zhang, Shaofei; Kim, Han-Je; Tang, Qun; Yang, Eunkyung; Bocian, David F.; Holten, Dewey; Lindsey, Jonathan S.
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	7
Pages of publication	5942
a	7.6659 ± 0.0013 Å
b	15.982 ± 0.003 Å
c	9.5235 ± 0.0015 Å
α	90°
β	92.263 ± 0.008°
γ	90°
Cell volume	1165.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0547
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
185582 (current)	2016-08-07	cif/ Updating files of 7055628 Original log message: Adding full bibliography for 7055628.cif.	7055628.cif
183447	2016-06-14	cif/ Adding structures of 7055628 via cif-deposit CGI script.	7055628.cif