Crystallography Open Database

Information card for entry 7000405

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Structure parameters

Formula	C25 H22 N4
Calculated formula	C25 H22 N4
SMILES	c1ccc2ccc3C(=CC(C)(c4cc(ccn4)C)Nc3c2n1)c1cc(ccn1)C
Title of publication	Direct synthesis of a new class of N,N,N ligands based on 1,2-dihydro-1,10-phenanthroline backbone and their coordination to Pd complexes
Authors of publication	Rangheard, Claudine; Proriol, David; Olivier-Bourbigou, Hélène; Braunstein, Pierre
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	5
Pages of publication	770 - 772
a	30.417 ± 0.005 Å
b	13.252 ± 0.002 Å
c	10.065 ± 0.0011 Å
α	90°
β	102.944 ± 0.008°
γ	90°
Cell volume	3954 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2603
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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
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.	7000405.cif
179682	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/04.	7000405.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000405.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000405.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000405.cif