Crystallography Open Database

Information card for entry 4347596

Preview

Coordinates	4347596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C162 H108 N24 O18 Re6
Calculated formula	C162 H108 N24 O18 Re6
SMILES	c12ccccc1n1c[n]2[Re]2(n3c4ccccc4[n](c3)[Re]3([n]4c5ccccc5n(c4)[Re]1(C#[O])(C#[O])(C#[O])[n]1c(c4ccccc4)c(c4ccccc4)n(c1)Cc1c4c5Cn6c[n](c(c6c6ccccc6)c6ccccc6)[Re]6([n]7c8ccccc8n(c7)[Re](n7c8c(cccc8)[n](c7)[Re](n7c8ccccc8[n]6c7)([n]6cn(C4)c(c6c4ccccc4)c4ccccc4)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])[n]4c(c6ccccc6)c(c6ccccc6)n(c4)Cc1c(Cn1c[n]2c(c1c1ccccc1)c1ccccc1)c5Cn1c[n]3c(c1c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Spheroid Metallacycles and Metallocavitands with Calixarene- and/or Cleft-Shaped Receptors on the Surface.
Authors of publication	Shankar, Bhaskaran; Marimuthu, Rajendiran; Deval Sathiyashivan, Shankar; Sathiyendiran, Malaichamy
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	9
Pages of publication	4537 - 4544
a	28.127 ± 0.004 Å
b	19.365 ± 0.003 Å
c	28.965 ± 0.004 Å
α	90°
β	108.018 ± 0.002°
γ	90°
Cell volume	15003 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.078
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
232397 (current)	2019-11-23	cif/ Adding structures of 4347592, 4347593, 4347594, 4347595, 4347596 via cif-deposit CGI script.	4347596.cif