Crystallography Open Database

Information card for entry 4106545

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Structure parameters

Formula	C62 H54 Ni P4
Calculated formula	C62 H54 Ni P4
SMILES	c1(ccccc1)[P]1(c2ccccc2)CC[P](c2ccccc2)(c2ccccc2)[Ni]1([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Design and Synthesis of Monofunctionalized, Water-Soluble Conjugated Polymers for Biosensing and Imaging Applications
Authors of publication	Christopher A. Traina; Ronald C. Bakus II; Guillermo C. Bazan
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12600 - 12607
a	21.936 ± 0.003 Å
b	19.036 ± 0.002 Å
c	24.287 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	10142 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1052
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.16
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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
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.	4106545.cif
178811	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65.	4106545.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106545.cif
53347	2012-04-19	cif/ Adding structures of 4106545 via cif-deposit CGI script.	4106545.cif