Crystallography Open Database

Information card for entry 7027379

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Structure parameters

Chemical name	Compound 3
Formula	C38 H31 As N2 O3
Calculated formula	C38 H31 As N2 O3
SMILES	c1c(ccc2c1C(=O)c1ccccc21)[N-]C#N.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O
Title of publication	Synthesis, structure and metal compounds of a novel chromophoric cyanamide ligand
Authors of publication	Adams, Christopher J.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	12
Pages of publication	2059
a	12.905 ± 0.003 Å
b	13.584 ± 0.003 Å
c	9.229 ± 0.0018 Å
α	96.84 ± 0.03°
β	97.86 ± 0.03°
γ	107.43 ± 0.03°
Cell volume	1507 ± 0.7 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 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	0.0633
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7027379.cif
179979	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/73.	7027379.cif
95328	2014-01-28	cif/ Adding structures of 7027379, 7027380 via cif-deposit CGI script.	7027379.cif