Crystallography Open Database

Information card for entry 4345168

Preview

Coordinates	4345168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H80 N8 Pd2
Calculated formula	C92 H80 N8 Pd2
SMILES	c1(c2C(c3ccccc3)=c3n4c(=C(c5ccccc5)c5[n]6[Pd]74[n]2n2c1C(=c1n4[Pd]82[n]2c(c(c(C(=c6c(c5CC)CC)c5ccccc5)n72)c2ccccc2)C(=c2[n]8c(c(c2CC)CC)C(=c4c(c1CC)CC)c1ccccc1)c1ccccc1)c1ccccc1)c(c3CC)CC)c1ccccc1
Title of publication	Reaching across the Divide: How Monometalation of One Binding Pocket Affects the Empty Binding Pocket in a Siamese-Twin Porphyrin Palladium Complex.
Authors of publication	Vogel, Anastasia; Dechert, Sebastian; Brückner, Christian; Meyer, Franc
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	4
Pages of publication	2221 - 2232
a	35.2667 ± 0.001 Å
b	11.9903 ± 0.0005 Å
c	25.8605 ± 0.0007 Å
α	90°
β	127.407 ± 0.002°
γ	90°
Cell volume	8686.4 ± 0.5 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1731
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
193422 (current)	2017-03-04	cif/ Updating files of 4345167, 4345168 Original log message: Adding full bibliography for 4345167--4345168.cif.	4345168.cif
191829	2017-02-07	cif/ Adding structures of 4345167, 4345168 via cif-deposit CGI script.	4345168.cif