Crystallography Open Database

Information card for entry 7002458

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Structure parameters

Formula	C66 H80 Li2 N2 O5
Calculated formula	C66 H80 Li2 N2 O5
Title of publication	Synthesis and structures of complexes with axially chiral isoquinolinyl-naphtholate ligands
Authors of publication	Howard, Ruth H.; Alonso-Moreno, Carlos; Broomfield, Lewis M.; Hughes, David L.; Wright, Joseph A.; Bochmann, Manfred
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	40
Pages of publication	8667 - 8682
a	16.524 ± 0.006 Å
b	10.431 ± 0.004 Å
c	37.439 ± 0.013 Å
α	90°
β	94.995 ± 0.004°
γ	90°
Cell volume	6429 ± 4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1354
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.1969
Weighted residual factors for all reflections included in the refinement	0.2263
Goodness-of-fit parameter for all reflections included in the refinement	0.929
Diffraction radiation wavelength	0.7977 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7002458.cif
179724	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/24.	7002458.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002458.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002458.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002458.cif