Crystallography Open Database

Information card for entry 1506415

Preview

Coordinates	1506415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H51 N7
Calculated formula	C36 H51 N7
SMILES	CC1(CNCCNCC(C)(CNCCNC1)NCc1ccc(cc1)N(C)C)NCc1c2ccccc2cc2ccccc12
Title of publication	Intra- vs intermolecular photoinduced electron transfer reactions of a macrocyclic donor-acceptor dyad.
Authors of publication	Moore, Evan G.; Bernhardt, Paul V.; Fürstenberg, Alexandre; Riley, Mark J.; Vauthey, Eric
Journal of publication	The journal of physical chemistry. A
Year of publication	2005
Journal volume	109
Journal issue	51
Pages of publication	11715 - 11723
a	9.2709 ± 0.0009 Å
b	32.431 ± 0.003 Å
c	11.698 ± 0.002 Å
α	90°
β	110.714 ± 0.007°
γ	90°
Cell volume	3289.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.4912
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.1884
Goodness-of-fit parameter for all reflections included in the refinement	0.891
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506415.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506415.cif
50295	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506415 via cif-deposit CGI script.	1506415.cif