Crystallography Open Database

Information card for entry 4028698

Preview

Coordinates	4028698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H50 N4 O3
Calculated formula	C54 H50 N4 O3
Title of publication	Near-IR Emissive Chlorin-Bacteriochlorin Energy-Transfer Dyads with a Common Donor and Acceptors with Tunable Emission Wavelength
Authors of publication	Zhanqian Yu; Marcin Ptaszek
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10678 - 10691
a	12.2436 ± 0.0004 Å
b	14.2193 ± 0.0004 Å
c	14.3945 ± 0.0004 Å
α	86.147 ± 0.002°
β	66.914 ± 0.003°
γ	69.377 ± 0.003°
Cell volume	2150.27 ± 0.13 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178465 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028698.cif
94932	2014-01-28	cif/ Adding structures of 4028698 via cif-deposit CGI script.	4028698.cif