Crystallography Open Database

Information card for entry 4108695

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Structure parameters

Formula	C57 H51 Cu N6 O4.5 S
Calculated formula	C57 H51 Cu N6 O4.5 S
Title of publication	Expansion by Contraction: Diversifying the Photochemical Reactivity Scope of Diazo-oxochlorins toward Development of in Situ Alkylating Agents
Authors of publication	Tillmann Köpke; Maren Pink; Jeffrey M. Zaleski
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	15864 - 15871
a	25.121 ± 0.004 Å
b	10.4755 ± 0.0015 Å
c	18.364 ± 0.003 Å
α	90°
β	102.302 ± 0.007°
γ	90°
Cell volume	4721.6 ± 1.3 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	6
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	0.064
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1569
Goodness-of-fit parameter for all reflections included in the refinement	1.195
Diffraction radiation wavelength	0.49595 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4108695.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4108695.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108695.cif
57063	2012-05-16	cif/ Adding structures of 4108695 via cif-deposit CGI script.	4108695.cif