Crystallography Open Database

Information card for entry 4081076

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Structure parameters

Formula	C48 H39 Cl6 N7 P2
Calculated formula	C48 H39 Cl6 N7 P2
Title of publication	Organolutetium-Mediated Dearomatization and Functionalization of Pyrimidine Rings
Authors of publication	Johnson, Kevin R. D.; Hayes, Paul G.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	15
Pages of publication	4046
a	13.4383 ± 0.0016 Å
b	14.7457 ± 0.0018 Å
c	23.194 ± 0.003 Å
α	90°
β	90.801 ± 0.003°
γ	90°
Cell volume	4595.6 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.166
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4081076.cif
178699	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/10.	4081076.cif
87987	2013-08-27	cif/ Adding structures of 4081076, 4081077 via cif-deposit CGI script.	4081076.cif