Crystallography Open Database

Information card for entry 1545672

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Structure parameters

Formula	C66 H40 F12 N8 P2 Pd2
Calculated formula	C66 H40 F12 N8 P2 Pd2
SMILES	c12cccc3C(=c4ccc5=C(c6ccc7=C(c8cccc1[n]8[Pd](n45)([n]23)[n]67)c1ccccc1)C1=c2ccc3=C(c4cccc5c6cccc7C(=c8ccc1[n]8[Pd]([n]45)(n23)[n]67)c1ccccc1)c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Syntheses of Bipyricorroles and Their Meso–Meso Coupled Dimers
Authors of publication	Adinarayana, B.; Thomas, Ajesh P.; Satha, Pardhasaradhi; Srinivasan, A.
Journal of publication	Organic Letters
Year of publication	2017
a	15.541 ± 0.005 Å
b	30.436 ± 0.005 Å
c	12.894 ± 0.005 Å
α	90 ± 0.005°
β	99.353 ± 0.005°
γ	90 ± 0.005°
Cell volume	6018 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1753
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.1958
Weighted residual factors for all reflections included in the refinement	0.2274
Goodness-of-fit parameter for all reflections included in the refinement	0.949
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545672.cif
194672	2017-04-04	cif/ Adding structures of 1545669, 1545670, 1545671, 1545672 via cif-deposit CGI script.	1545672.cif