Crystallography Open Database

Information card for entry 7012398

Preview

Coordinates	7012398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H80 K2 N6 O2
Calculated formula	C48 H80 K2 N6 O2
Title of publication	Structural control of metalloporphyrinogens by macrocycle modification: steric blocking of the macrocyclic cavity through trans-N,N'-dimethylation
Authors of publication	Wang, Jun; Gardiner, Michael G.; Peacock, Evan J.; Skelton, Brian W.; White, Allan H.
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	2
Pages of publication	161
a	12.194 ± 0.003 Å
b	12.608 ± 0.003 Å
c	17.834 ± 0.005 Å
α	80.359 ± 0.004°
β	80.055 ± 0.004°
γ	68.724 ± 0.004°
Cell volume	2500.1 ± 1.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.129
Residual factor for significantly intense reflections	0.086
Weighted residual factors for all reflections	0.153
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections	1.406
Goodness-of-fit parameter for all reflections included in the refinement	1.293
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7012398.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012398.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012398.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012398.cif