Crystallography Open Database

Information card for entry 4517544

Preview

Structure parameters

Formula	C14 H8 Br2
Calculated formula	C14 H8 Br2
SMILES	Brc1cccc2cc3cccc(Br)c3cc12
Title of publication	Hydroamination of Aromatic Alkynes to Imines Catalyzed by Pd(II)-Anthraphos Complexes.
Authors of publication	Erken, Christina; Hindemith, Carsten; Weyhermüller, Thomas; Hölscher, Markus; Werlé, Christophe; Leitner, Walter
Journal of publication	ACS omega
Year of publication	2020
Journal volume	5
Journal issue	15
Pages of publication	8912 - 8918
a	15.6405 ± 0.0014 Å
b	3.9355 ± 0.0004 Å
c	18.191 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1119.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517544.cif
251431	2020-05-04	cif/ Updating files of 4517542, 4517543, 4517544 Original log message: Adding full bibliography for 4517542--4517544.cif.	4517544.cif
249972	2020-04-03	cif/ Adding structures of 4517544 via cif-deposit CGI script.	4517544.cif