Crystallography Open Database

Information card for entry 4038209

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Structure parameters

Common name	449b
Formula	C36 H31 N2 O3 P S
Calculated formula	C36 H31 N2 O3 P S
SMILES	S(=O)([O-])(=Nc1ccncc1)c1ccc(OC)cc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Pyridinyl Amide Ion Pairs as Lewis Base Organocatalysts.
Authors of publication	Helberg, Julian; Ampßler, Torsten; Zipse, Hendrik
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	9.8948 ± 0.0003 Å
b	11.5408 ± 0.0003 Å
c	26.9578 ± 0.0007 Å
α	90°
β	94.769 ± 0.001°
γ	90°
Cell volume	3067.76 ± 0.15 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0653
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038209.cif
250460	2020-04-08	cif/ Adding structures of 4038203, 4038204, 4038205, 4038206, 4038207, 4038208, 4038209, 4038210, 4038211, 4038212, 4038213, 4038214, 4038215, 4038216, 4038217, 4038218, 4038219, 4038220 via cif-deposit CGI script.	4038209.cif