Crystallography Open Database

Information card for entry 1506605

Preview

Coordinates	1506605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H38 N4 Zn
Calculated formula	C57.1 H30.25 N4 Zn
SMILES	[Zn]123n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1cccc2cccc(c12)c1cc2C=CCc2cc1
Title of publication	Cofacial porphyrin-ferrocene dyads and a new class of conjugated porphyrin.
Authors of publication	Cammidge, Andrew N.; Scaife, Peter J.; Berber, Gûlen; Hughes, David L.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	16
Pages of publication	3413 - 3416
a	14.1517 ± 0.0004 Å
b	11.8995 ± 0.0003 Å
c	24.3178 ± 0.0005 Å
α	90°
β	92.786 ± 0.001°
γ	90°
Cell volume	4090.23 ± 0.18 Å³
Cell temperature	140 ± 1 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	4
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	0.0574
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
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.	1506605.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506605.cif
50436	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506605 via cif-deposit CGI script.	1506605.cif